Publications

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Books Edited 4 Books



  • Emergent Views of Earth’s Interior

  • AGU Geophysical Monograph Series
  • R. M. Wentzcovitch, K. Hirose, P. Tackley, and J. Tromp
  • October, 2020


  • Theoretical and Computational Methods in Mineral Physics: Geophysical Applications

  • Reviews in Mineralogy and Geochemistry, Mineralogical Society of America
  • R. M. Wentzcovitch, and L. Stixrude
  • December, 2010
  • View Online


  • Perovskite Materials

  • Proceedings of Symposium D of the Materials Research Society, Spring 02 Meeting
  • R. M. Wentzcovitch, A. Navrotsky, and K. Poeppelmeyer
  • December, 2002


  • High Pressure Materials Research

  • Proceedings of Symposium DD of the Materials Research Society Fall 97 Meeting
  • R. M. Wentzcovitch, R. Hemley, W. Nellis, and P. Y. Yu
  • December, 1998

Under review 6 Articles



  • express: extensible, high-level workflows for swifter ab initio materials modeling

  • Q. Zhang, C. Gu, J. Zhuang, and R. M. Wentzcovitch
  • December, 2022
  • Comp. Phys. Comm.
  • View Online


  • Iron-rich Fe-O compounds at Earth’s core pressures

  • J. Liu, Y. Sun, C. Lv, F. Zhang, S. Fu, V. B. Prakapenka, C.-Z. Wang, K.-M. Ho, J.-F. Lin, R. M. Wentzcovitch
  • December, 2022
  • Nature Communications
  • View Online


  • Elasticity of lizardite at high pressure and temperature: implications for the water content in subduction zones

  • X. Deng, C. Luo, G. Abers, R. M. Wentzcovitch, and Z. Wu
  • December, 2022
  • Earth & Planet. Sc. Lett.
  • View Online


  • 3rd order elastic coefficients and stress-dependent elasticity

  • C. Luo, R. M. Wentzcovitch, and J. Tromp
  • December, 2022
  • Phys. Rev. B
  • View Online


  • Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO3

  • Z. Zhang and R. M. Wentzcovitch
  • December, 2022
  • Phys. Rev. B
  • View Online


  • Ab initio melting temperatures of bcc and hcp iron under the Earth’s inner core condition

  • Y. Sun, M. I. Mendelev, F. Zhang, Z. Liu, B. Da, C.-Z Wang, R. M. Wentzcovitch, and K.-M. Ho
  • December, 2022
  • Phys. Rev. Lett.
  • View Online

2022 6 Articles



  • Structure and motifs of iron oxides from 1 to 3 TPa

  • F. Zheng, Y. Sun, R. Wang, Y. Fang, F. Zhang, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho
  • May, 2022
  • Phys. Rev. Materials
  • View Online


  • Intermediate spin state and the B1-B2 transition in ferropericlase at Tera-Pascal pressures

  • T. Wan, Y. Sun, and R. M. Wentzcovitch
  • May, 2022
  • Phys. Rev. Research
  • View Online


  • Ab initio investigation of H-bond disordering in δ-AlOOH

  • C. Luo, T. Wan, K. Umemoto, and R. M. Wentzcovitch
  • May, 2022
  • Phys. Rev. Research
  • View Online


  • The phonon quasiparticle method

  • Z. Zhang, D.-B. Zhang, S. Tao, R. M. Wentzcovitch
  • January, 2022
  • Journal of Physics: Conference Series
  • View Online


  • LDA+Usc calculation of spin crossover in ferropericlase

  • ​Y. Sun, J. Zhuang, and R. M. Wentzcovitch
  • January, 2022
  • Electronic Structure
  • View Online


  • Two-step nucleation of the Earth’s inner core

  • Y. Sun, F. Zhang, M. Y. Mendelev, R. M. Wentzcovitch, K.-M. Ho
  • January, 2022
  • PNAS
  • View Online

2021 9 Articles



  • Thermal conductivity of cubic CaSiO3–perovskite at lower mantle conditions

  • ​Z. Zhang, D.-B. Zhang, K. Onga, K. Ohta, K. Hirose, R. M. Wentzcovitch
  • December, 2021
  • Phys. Rev. B
  • View Online


  • Unconventional iron-magnesium compounds at tera-Pascal pressures

  • ​Y. Fang, Y. Sun, R. Wang, F. Zheng, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M. Ho
  • October, 2021
  • Phys. Rev. B
  • View Online


  • Seismic detection of the iron spin transition in Earth’s lower mantle

  • ​G. Shephard, C. Houser, J. Hernlund, J. Valencia-Cardona, R. Tronne, and R. M. Wentzcovitch
  • October, 2021
  • Nature Communications
  • View Online


  • cij: a phyton code for quasiharmonic thermoelasticity

  • ​C. Luo, X. Deng, W. Wang, G. Shukla, Z. Wu, and R. M. Wentzcovitch
  • October, 2021
  • Comp. Phys. Comm.
  • View Online


  • Ab initio prediction of an order-disorder transition in Mg2GeO4: implication for the nature of Super-Earth’s mantles

  • K. Umemoto and R. M. Wentzcovitch
  • September, 2021
  • Phys. Rev. Materials
  • View Online


  • Prediction of crystal structures and motifs in the Fe-Mg-O system under earth’s core pressures

  • R. Wang, Y. Sun, R. M. Wentzcovitch, Y. Fang, Z. Wu, Z. Lin, C.-Z. Wang, and K.-M. Ho
  • May, 2021
  • New J. Phys
  • View Online


  • Thermodynamic properties of ε-Fe with thermal electronic excitation effects on vibrational spectra

  • ​J. Zhuang, H. Wang, Q. Zhang, R. M. Wentzcovitch
  • December, 2021
  • Phys. Rev. B
  • View Online


  • Thermodynamic propertie of cubic CaSiO3-perfovskite at extreme conditions

  • ​Z. Zheng, R. M. Wentzcovitch
  • December, 2021
  • Phys. Rev. B
  • View Online


  • Ab initio lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase transition

  • Z. Zhang, and R. M. Wentzcovitch
  • December, 2021
  • Phys. Rev. B
  • View Online

2020 5 Articles



  • Toward an international practical pressure scale: A proposal for an IPPS ruby gauge (IPPS-Ruby2020)

  • G. Shen, Y. Wang, A. Dewaele, K. Syassen, C. Wu, D. E. Fratanduono, J. Eggert, S. Klotz, K. F. Dziubek, P. Loubeyre, O. V. Fat’yanov, P. D. Asimow, T. Mashimo, R. Wentzcovitch, other members of the IPPS task group
  • November, 2020
  • High Pressure Research
  • View Online


  • Discriminating lower mantle composition

  • C. Houser, J. W. Hernlund, J. Valencia-Cardona, and R. M. Wentzcovitch
  • November, 2020
  • Phys. Earth & Planet. Int.
  • View Online


  • Phonons in (Mg,Fe)O ferropericlase throughout the iron spin crossover

  • ​M. Marcondes, F. Zhang, and R. M. Wentzcovitch
  • May, 2020
  • Phys. Rev. B
  • View Online


  • Phase stability of FeO polytypes from self-consistent LDA+USC calculations

  • ​Y. Sun, M. Cococcioni, and Wentzcovitch
  • May, 2020
  • Phys. Rev. Materials
  • View Online


  • Velocity and density characteristics of subducted oceanic crust and the origin of lower-mantle heterogeneities

  • ​W. Wang, Y. Xu, D. Sun, S. Ni, R. M. Wentzcovitch, and Z. Wu
  • January, 2020
  • Nature Communications
  • View Online

2019 7 Articles



  • Ab initio exploration of post-PPV transitions in low-pressure analogs of MgSiO3

  • K. Umemoto and R. M. Wentzcovitch
  • December, 2019
  • Physical Review Materials
  • View Online


  • phq: A Fortran code to compute phonon quasiparticle properties and dispersions

  • Z. Zhang, D.-B. Zhang, T. Sun, and R. M. Wentzcovitch
  • October, 2019
  • Computer Physics Communications
  • View Online


  • Thermoelasticity of Iron‐ and Aluminum‐Bearing MgSiO3 Postperovskite

  • G. Shukla, K. Sarkar, and R. M. Wentzcovitch
  • January, 2019
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • Effects of Induced Stress on Seismic Waves: Validation Based on Ab Initio Calculations

  • J. Tromp, M. L. Marcondes, R. M. Wentzcovitch, and J. Trampert
  • January, 2019
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties

  • A. P. van den Berg, D. A. Yuen, K. Umemoto, M. Jacobs, and R. M. Wentzcovitch
  • January, 2019
  • Icarus
  • View Online


  • Iron isotopic fractionation in mineral phases from Earth’s lower mantle: Did terrestrial magma ocean crystallization fractionate iron isotopes?

  • H. Yang, J.-F. Lin, M. Y. Hu, M. Roskosz, W. Bi, J Zhao, E. E. Alp, J. Liu, T. Okuchi, R. M. Wentzcovitch, and N. Dauphas
  • January, 2019
  • Earth and Planetary Science Letters
  • View Online


  • qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems

  • Tian Qin, Qi Zhang, Renata M. Wentzcovitch, Koichiro Umemoto
  • April, 2019
  • Computer Physics Communications
  • View Online

2018 5 Articles



  • An Extended Semianalytical Approach for Thermoelasticity of Monoclinic Crystals: Application to Diopside

  • F. Zou, Z. Wu, W. Wang, and R. M. Wentzcovitch
  • September, 2018
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure application

  • Kanchan Sarkar, N.A.W. Holzwarth, R.M.Wentzcovitch
  • December, 2018
  • Computer Physics Communications
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  • Electronic structure of BaSnO3 investigated by high-energy-resolution electron energy-loss spectroscopy and ab initio calculations

  • H. Yun, M. Topsakal, A. Prakash, K. Ganguly, C. Leighton, B. Jalan, R. M. Wentzcovitch, J. S. Jeong, and K. A. Mkhoyan
  • March, 2018
  • Journal of Vacuum Science & Technology A
  • View Online


  • Ab initio study of water speciation in forsterite: Importance of the entropic effect

  • T. Qin, R. M. Wentzcovitch, K. Umemoto, M. Hirschmann, and D. Kohlstedt
  • May, 2018
  • American Mineralogist
  • View Online


  • Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

  • M. L. Marcondes, R. M. Wentzcovitch, L. V. C. Assali
  • May, 2018
  • Solid State Communications
  • View Online

2017 10 Articles



  • Bullen’s Parameter as a Seismic Observable for Spin Crossovers in the Lower Mantle

  • J. Valencia-Cardona, Q. Williams, G. Shukla, and R. Wentzcovitch
  • September, 2017
  • Geophysical Research Letters
  • View Online


  • Thermal conductivity from phonon quasiparticles with subminimal mean free path in the MgSiO3 perovskite

  • Dong-Bo Zhang, Philip B. Allen, Tao Sun, and Renata M. Wentzcovitch
  • September, 2017
  • PHYSICAL REVIEW B
  • View Online


  • Phase transitions in MgSiO3 post-perovskite in terrestrial exoplanetary mantles

  • K. Umemoto, R. M Wentzcovitch, S. Q. Wu, M. Ji, C. Z. Wang, K.-M. Ho
  • November, 2017
  • Earth and Planetary Science Letters
  • View Online


  • Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles

  • N. Ghaderi, D.-B. Zhang, H. Zhang, J. Xian, T. Sun, and R. M. Wentzcovitch
  • July, 2017
  • Scientific Reports
  • View Online


  • Evolutionary optimization of PAW data-sets for accurate high pressure simulations

  • K. Sarkar, M. Topsakal, N. Holzwarth, and R. M. Wentzcovitch
  • October, 2017
  • Journal of Computational Physics
  • View Online


  • Influence of the iron spin crossover in ferropericlase on the lower mantle geotherm

  • J. Valencia-Cardona, G. Shukla, Z. Wu, D. Yuen, C. Hernlund, and R. Wentzcovitch
  • May, 2017
  • Geophysical Research Letters
  • View Online


  • First principles study of volume isotope effects in ices VIII and X

  • K. Umemoto and R. Wentzcovich
  • March, 2017
  • Japanese Journal of Applied Physics
  • View Online


  • Premelting hcp to bcc Transition in Beryllium

  • Y. Lu, T. Sun, Ping Zhang, P. Zhang, D.-B. Zhang, and R. M. Wentzcovitch
  • April, 2017
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Persistence of strong silica-enriched domains in the Earth’s lower mantle

  • M. Ballmer, C. Houser, J. Hernlund, R. M. Wentzcovitch, and K. Hirose
  • February, 2017
  • Nature Geoscience
  • View Online


  • Composition versus temperature induced velocity heterogeneities in a pyrolytic lower mantle

  • Z. Wu and R. Wentzcovitch
  • January, 2017
  • Earth and Planetary Science Letters
  • View Online

2016 5 Articles



  • Spin crossover in (Mg,Fe3+)(Si,Fe3+)O3 bridgmanite: Effects of disorder, iron concentration, and temperature

  • G. Shukla and R. M. Wentzcovitch
  • September, 2016
  • Physics of the Earth and Planetary Interiors
  • View Online


  • A new line defect in strained NdTiO3 perovskite

  • J. S. Jeong, M. Topsakal, P. Xu, B. Jalan, R. M. Wentzcovitch, and A. Mkhoyan
  • October, 2016
  • Nano Letters
  • View Online


  • First-principles study of crystal and electronic structure of rare-earth cobaltites

  • M. Topsakal, C. Leighton, and R. Wentzcovitch
  • June, 2016
  • Journal of Applied Physics
  • View Online


  • Post-stishovite transition in hydrous aluminous SiO2

  • K. Umemoto, T. Kawamura, K. Hirose, and R. M. Wentzcovitch
  • March, 2016
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Thermoelasticity of Fe+‐ and Al‐bearing bridgmanite: Effects of iron spin crossover

  • G. Shukla, M. Cococcioni, and R. Wentzcovitch
  • May, 2016
  • Geophysical Research Letter
  • View Online

2015 8 Articles



  • Accurate thermoelastic tensor and acoustic velocities of NaCl

  • M. M. Lacerda, G. Shukla, and R. M. Wentzcovitch
  • December, 2015
  • AIP Advances
  • View Online


  • Nature of the volume isotope effect in H2O-ice

  • K. Umemoto, E., Sugimura, K. Hirose, S. de Gironcoli, and R. M. Wentzcovitch
  • October, 2015
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Spin crossovers in iron-bearing MgSiO3 and MgGeO3: their influence on the post-perovskite transitions

  • G. Shukla, M. Topsakal, and R. Wentzcovitch
  • October, 2015
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Atomic and electronic structure of exfoliated black phosphorus

  • R. Wu, M. Topsakal, M. Robbins, N. Haratipour, J. Jeong, R. Wentzcovitch, S. Koester, and K. A. Mkhoyan
  • July, 2015
  • Journal of Vacuum Science & Technology A
  • View Online


  • Searching for high magnetization density in bulk Fe: the new metastable Fe6 phase

  • K. Umemoto, B. Himmetoglu, J. P. Wang, R. Wentzcovitch, and M. Cococcioni
  • November, 2014
  • Journal of Physics: Condensed Matter
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  • Mineralogy of the deep mantle – the post-perovskite phase and its geophysical significance

  • K. Hirose, T. Lay, R. M. Wentzcovitch, and D. A. Yuen
  • April, 2015
  • Treatise on Geophysics (Second Edition)
  • View Online


  • Hybrid ab-initio/experimental high temperature equations of state: Application to the NaCl pressure scale

  • M. M. Lacerda and R. M. Wentzcovitch
  • June, 2015
  • Journal of Applied Physics
  • View Online


  • Thermoelasticity of Fe2+‐bearing bridgmanite

  • G. Shukla, Z. Wu, H. Hsu, A. Floris, M. Cococcioni, and R. Wentzcovitch
  • February, 2015
  • Geophyscial Research Letter
  • View Online

2014 7 Articles



  • First-principles study of intermediate-spin ferrous iron in the Earth’s lower mantle

  • H. Hsu and R. Wentzcovitch
  • November, 2014
  • PHYSICAL REVIEW B
  • View Online


  • Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE = La–Lu)

  • M. Topsakal and R. Wentzcovitch
  • August, 2014
  • Computational Materials Science
  • View Online


  • Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle

  • Z. Wu and R. Wentzcovitch
  • July, 2014
  • PNAS
  • View Online


  • High temperature stabilization of cubic CaSiO3-perovskite at lower mantle pressures

  • T. Sun, D.-B. Zhang, and R. M. Wentzcovitch
  • March, 2014
  • PHYSICAL REVIEW B
  • View Online


  • First-principles elasticity of monocarboaluminate hydrates

  • J. Moon, R. M. Wentzcovitch, and P. Monteiro
  • July, 2014
  • American Mineralogist
  • View Online


  • Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems

  • D.-B. Zhang, T. Sun, and R. M. Wentzcovitch
  • February, 2014
  • PHYSICAL REVIEW LETTERS
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  • Adaptive genetic algorithm for crystal structure prediction

  • S. Q. Wu, M. Ji, C. Z. Wang, M. C. Nguye, X. Zhao, K. Umemoto, R. M. Wentzcovitch, and K. M. Ho
  • December, 2013
  • Journal of Physics: Condensed Matter
  • View Online

2013 4 Articles



  • Elastic Anomalies in a Spin-Crossover System: Ferropericlase at Lower Mantle Conditions

  • Z. Wu, J. F. Justo, and R. Wentzcovitch
  • May, 2013
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Phase equilibria of (Mg,Fe)2SiO4 at the Earth’s upper mantle conditions from first-principles studies

  • Y. Yu, V. Vinograd, B. Winkler, and R. M. Wentzcovitch
  • February, 2013
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Mantle dynamics with pressure- and temperature-dependent thermal expansivity and conductivity

  • N. Tosi, D. A. Yuen, N. de Koker, and R. M. Wentzcovitch
  • March, 2013
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Thermal elasticity of (Fex,Mg1-x)2SiO4 olivine and wadsleyite

  • M. Núñez-Valdéz, Z. Wu, Y. Yu, and R. M. Wentzcovitch
  • January, 2013
  • Geophysical Research Letters
  • View Online

2012 8 Articles



  • Direct determination of electric current in Born–Oppenheimer molecular dynamics

  • T. Sun and R. Wentzcovitch
  • October, 2012
  • Chemical Physics Letters
  • View Online


  • First-principles studies of spin-state crossovers of iron in perovskite

  • R. M. Wentzcovitch, H. Hsu, and K. Umemoto
  • September, 2012
  • European Journal of Mineralogy
  • View Online


  • Spin crossover in iron in aluminous MgSiO3 persovskite and post-perovskite

  • H. Hsu, Y. Yu, and R. M. Wentzcovitch
  • November, 2012
  • Earth and Planetary Science Letters
  • View Online


  • Thermoelastic properties of wadsleyite and ringwoodite (Fex,Mg1-x)2SiO4: their relationship to the 520 km seismic discontinuity

  • M. Núñez-Valdéz, Z. Wu, Y. Yu, J. Revenaugh, and R. M. Wentzcovitch
  • October, 2012
  • Earth and Planetary Science Letters
  • View Online


  • Elasticity of diamond at high pressures and temperatures

  • M. Núñez-Valdéz, K. Umemoto, and R. M. Wentzcovitch
  • October, 2012
  • Applied Physics Letters
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  • Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

  • J. Moon, S. Yoon, R. M. Wentzcovitch, S. M. Clark, and P. J.M. Monteiro
  • June, 2012
  • Journal of the American Ceramic Society
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  • Ferromagnetic insulating state in tensile-strained LaCoO3 thin films from LDA + U calculations

  • H. Hsu, P. Blaha, and R. M. Wentzcovitch
  • April, 2012
  • PHYSICAL REVIEW B
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  • Spin states and hyperfine interactions of iron incorporated in MgSiO3 post-perovskite

  • Y. Yu, H. Hsu, M. Cococcioni, and R. M. Wentzcovitch
  • May, 2012
  • Earth and Planetary Science Letters
  • View Online

2011 13 Articles



  • New ice phases under ultrahigh pressure predicted using the adaptive genetic algorithm

  • M. Ji, K. Umemoto, C.-Z Wang, K.-M. Ho, and R. M. Wentzcovitch
  • December, 2011
  • PHYSICAL REVIEW B
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  • First-principles study of electronic and structural properties of CuO

  • B. Himmetoglu, R.M. Wentzcovitch, M. Cococcioni
  • September, 2011
  • PHYSICAL REVIEW B
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  • Influence of iron on the elastic properties of wadsleiyte and ringwoodite

  • M. Núñez-Valdéz, P. da Silveira, R. M. Wentzcovitch
  • December, 2011
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • Two-stage dissociation of MgSiO3 post-perovskite

  • K. Umemoto and R. M. Wentzcovitch
  • November, 2011
  • Earth and Planetary Science Letters
  • View Online


  • The Impact of Variability in the Rheological Activation Parameters on Lower-Mantle Viscosity Stratification and its Dynamics

  • C. Matyska, D.A. Yuen, H. Cizkova, and R. M. Wentzcovitch
  • June, 2011
  • Physics of the Earth and Planetary Interiors
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  • The High Pressure Electronic Spin Transition in Iron: Potential Impacts upon Mantle Mixing

  • M. H. Shahnas, W. R. Peltier, Z. Wu, R. M. Wentzcovitch
  • August, 2011
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • A first-principles investigation of hydrous defects and IR frequencies in forsterite: The case for Si vacancies

  • K. Umemoto, R. M. Wentzcovitch, M. Hirschmann, D. Kohlstedt, and A. Withers
  • October, 2011
  • American Mineralogist
  • View Online


  • Quasiharmonic thermal elasticity of crystals: an analytical approach

  • Z. Wu and R. M. Wentzcovitch
  • May, 2011
  • PHYSICAL REVIEW B
  • View Online


  • Identification of post-pyrite phase transition in SiO2 by genetic algorithm

  • S. Wu, K. Umemoto, M. Ji, C.-Z. Wang, K.-M. Ho, and R. M.
  • May, 2011
  • PHYSICAL REVIEW B
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  • Thermodynamic properties of MgSiO3 majorite and phase transitions near 660-km depth in MgSiO3 and Mg2SiO4: a first principles study

  • Y.Yu, R. M. Wentzcovitch, V. Vinograd, and R. J. Angel
  • February, 2011
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • Spin-state crossover and hyperfine interactions of ferric iron in MgSiO3 perovskite

  • H. Hsu, P. Blaha, M. Cococcioni, and R. M. Wentzcovitch
  • March, 2011
  • PHYSICAL REVIEW LETTERS
  • View Online


  • The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite

  • H. Hsu, R. M. Wentzcovitch, K. Umemoto, and M. Cococcioni
  • March, 2011
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Effect of the d electrons on phase transitions in transition-metal sesquioxides

  • K. Umemoto and R. M. Wentzcovitch
  • May, 2011
  • Physics and Chemistry of Minerals
  • View Online

2010 11 Articles



  • Order-disorder phase transition in ice VII-VIII by first principles

  • K. Umemoto, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni
  • October, 2010
  • Chemical Physics Letters
  • View Online


  • Cobalt spin states and hyperfine interactions in LaCoO3 investigated by LDA+U calculations

  • H. Hsu, P. Blaha, R. M. Wentzcovitch, and C. Leighton
  • September, 2010
  • PHYSICAL REVIEW B
  • View Online


  • Fundamentals of elasticity of (Mg(1-x)Fex)2SiO4-olivine

  • M. Núñez-Valdéz, K. Umemoto, and R. M. Wentzcovitch
  • July, 2010
  • Geophysical Research Letters
  • View Online


  • Effect of site degeneracies on the spin crossovers in (Mg,Fe)SiO3

  • K. Umemoto, H. Hsu, and R. M. Wentzcovitch
  • June, 2010
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Multi-Mbar phase transitions in minerals

  • K. Umemoto and R. M. Wentzcovitch
  • January, 2010
  • Reviews in Mineralogy & Geochemistry
  • View Online


  • Spin-state crossover of iron in lower mantle minerals: results of DFT+U investigations

  • H. Hsu, K. Umemoto, and R. M. Wentzcovitch
  • January, 2010
  • Reviews in Mineralogy & Geochemistry
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  • First priniciples quasiharmonic thermoelasticity of mantle minerals

  • R. M. Wentzcovitch, Z. Wu, and P Carrier
  • January, 2010
  • Reviews in Mineralogy & Geochemistry
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  • Thermodynamic properties and phase relations in mantle minerals investigated by first priniciples quasiharmonic theory

  • R. M. Wentzcovitch, Y. Yu, and Z. Wu
  • January, 2010
  • Reviews in Mineralogy & Geochemistry
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  • Body-Centered Tetragonal C-4: A Viable sp(3) Carbon Allotrope

  • K. Umemoto, R. M. Wentzcovitch, S. Saito, and T. Miyaki
  • March, 2010
  • PHYSICAL REVIEW LETTERS
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  • Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure

  • H. Hsu, K. Umemoto, R. M. Wentzcovitch, and P. Blaha
  • May, 2010
  • Earth and Planetary Science Letters
  • View Online


  • First principles study of thermodynamics and phase transition in low-pressure (P2(1)/c) and high-pressure (C2/c) clinoenstatite MgSiO3

  • Y. Yu, R. M. Wentzcovitch, and R. Angel
  • February, 2010
  • Chemistry and Physics of Minerals and Rocks/Volcanology
  • View Online

2009 6 Articles



  • Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

  • P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, et al.
  • September, 2009
  • Journal of Physics: Condensed Matter
  • View Online


  • Low-pressure clino- to high-pressure clinoenstatite phase transition: A phonon-related mechanism

  • Y. Yu and R.M. Wentzcovitch
  • April, 2009
  • American Mineralogist
  • View Online


  • Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition

  • Z. Wu, J. F. Justo, C. R. S. da Silva, S. de Gironcoli, and R. M. Wentzcovitch
  • July, 2009
  • PHYSICAL REVIEW B
  • View Online


  • First principles study of low-spin LaCoO3 with structurally consistent Hubbard U

  • H. Hsu, K. Umemoto, M. Cococcioni, and R. M. Wentzcovitch
  • March, 2009
  • PHYSICAL REVIEW B
  • View Online


  • An effective semi-empirical ansatz for computing anharmonic free energies

  • Z. Wu. and R. M. Wentzcovitch
  • March, 2009
  • PHYSICAL REVIEW B
  • View Online


  • Anomalous compressibility of ferropericlase throughout the iron spin crossover

  • R. M. Wentzcovitch, J. F. Justo, Z. Wu, C. R. S. da Silva, D. Yuen, and D. Kohlstedt
  • March, 2009
  • PNAS
  • View Online

2008 8 Articles



  • Quasiharmonic elastic constants corrected for deviatoric thermal stresses

  • Pierre Carrier, João F. Justo, and Renata M. Wentzcovitch
  • October, 2008
  • PHYSICAL REVIEW B
  • View Online


  • Metadata management for distributed first principles calculations in VLab—A collaborative cyberinfrastructure for materials computation

  • P. da Silveira, C. R. S. da Silva, and R. M. Wentzcovitch
  • February, 2008
  • Computer Physics Communications
  • View Online


  • Spin transition in (Mg,Fe)SiO3 perovskite under pressure

  • K. Umemoto, R. Wentzcovitch, Y. Yu, R. Requist
  • November, 2008
  • Earth and Planetary Science Letters
  • View Online


  • Lattice dynamics and thermal equation of state of platinum

  • T. Sun, K. Umemoto, A. Wu, J.-C. Zheng, R. Wentzcovitch
  • July, 2008
  • PHYSICAL REVIEW B
  • View Online


  • $\alpha–\beta–\gamma$ transformations in Mg2SiO4 in Earth’s transition zone

  • Y. Yu, Z. Wu, R. M. Wentzcovitch
  • August, 2008
  • Earth and Planetary Science Letters
  • View Online


  • Pressure‐volume‐temperature relations in MgO: An ultrahigh pressure‐temperature scale for planetary sciences applications

  • Z. Wu, R. M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose
  • June, 2008
  • Journal of Geophysical Research: Solid Eart
  • View Online

  • Correction:

    Pressure‐volume‐temperature relations in MgO: An ultrahigh pressure‐temperature scale for planetary sciences applications

  • Z. Wu, R. M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose
  • May, 2010
  • Journal of Geophysical Research: Solid Eart
  • View Online


  • Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar

  • K. Umemoto and R. Wentzcovitch
  • May, 2008
  • PNAS
  • View Online


  • Vibrational properties of δ-AlOOH under pressure

  • J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch
  • February, 2018
  • American Mineralogist
  • View Online

2007 8 Articles



  • First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation

  • P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya
  • August, 2007
  • PHYSICAL REVIEW B
  • View Online

  • Erratum:

    First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation

  • P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya
  • November, 2007
  • PHYSICAL REVIEW B
  • View Online


  • Vibrational and thermodynamic properties of wadsleyite: A density functional study

  • Z. Wu and R. M. Wentzcovitch
  • December, 2007
  • Journal of Geophysical Research: Solid Eart
  • View Online


  • Virtual laboratory for planetary materials: System service architecture overview

  • C. R. S. da Silva, P. R. C. da Silveira, B. B. Karki, R. M Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, G. Erlebacher, D. A. Yuen
  • August, 2007
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Vibrational and thermodynamic properties of forsterite

  • L. Li, R. M. Wentzcovitch, D. Weidner, C. R. S. da Silva
  • May, 2007
  • Journal of Geophysical Research: Solid Earth
  • View Online

  • Correction:

    Vibrational and thermodynamic properties of forsterite

  • L. Li, R. M. Wentzcovitch, D. Weidner, C. R. S. da Silva
  • April, 2008
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • First principles investigation of the postspinel transition in Mg2SiO4

  • Y. Yu, R.M. Wentzcovitch, T. Tsuchiya, K. Umemoto
  • May, 2007
  • Geophysical Research Letter
  • View Online


  • Electronic spin transition of iron in Earth’s lower mantle

  • J. F. Lin, S. Jacobsen, R. M. Wentzcovitch
  • June, 2007
  • Eos, Transactions American Geophysical Union
  • View Online


  • Composition controlled spin polarization in Co1-xFexS2 alloys

  • C. Leighton, A. Cady, J.W. Freeland, M. Manno, L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, P.L. Kuhns, M.J.R. Hoch, A.P. Reyes, W.G. Moulton, E.D. Dahlberg, J. Checkelsky, and J. Eckert
  • July, 2007
  • Journal of Physics: Condensed Matter
  • View Online


  • Thermodynamic Properties and Stability Field of MgSiO3 Post‐Perovskite

  • R. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, K. Umemoto
  • January, 2007
  • Post‐Perovskite: The Last Mantle Phase Transition, Volume 174
  • View Online

2006 14 Articles



  • Virtual laboratory for planetary materials: System service architecture overview

  • C. R. S. da Silva, P. da Silveira, B. B. Karki, R. M. Wentzcovitch, P. A. Jensen, E. F. Bollig, M. Pierce, G. Erlebacher, and D. A. Yuen
  • August, 2007
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Potential ultrahigh pressure polymorphs of ABX3-type compounds

  • K. Umemoto and R. M. Wentzcovitch
  • December, 2006
  • PHYSICAL REVIEW B
  • View Online


  • MgSiO3 postperovskite at D″ conditions

  • R.M. Wentzcovitch, T. Tsuchiya, J. Tsuchiya,
  • January, 2006
  • PNAS
  • View Online


  • Dissociation of MgSiO3 in the Cores of Gas Giants and Terrestrial Exoplanets

  • K. Umemoto, R. M. Wentzcovitch, and P. B. Allen
  • February, 2006
  • Science
  • View Online


  • Spin Transition in Magnesiowüstite in Earth’s Lower Mantle

  • T. Tsuchiya, R.M. Wentzcovitch, C. R. S. da Silva, S. de Gironcoli
  • May, 2006
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Theoretical determination of the structures of CaSiO3 perovskites

  • R. Caracas and R. M. Wentzcovitch
  • January, 2006
  • Acta Crystallographica Section B (STRUCTURAL SCIENCE)
  • View Online


  • Elasticity of CaSiO3 perovskite at high pressure and high temperature

  • L. Li, D. Weidner, J. Brodholt, D. Alfve’, G. D. Price, R. Caracas, and R. M. Wentzcovitch
  • May, 2006
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Phase stability of CaSiO3 perovskite at high pressure and temperature: Insights from ab initio molecular dynamics

  • L. Li, D. Weidner, J. Brodholt, D. Alfve’, G. D. Price, and R. M. Wentzcovitch
  • May, 2006
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Vibrational and thermodynamic properties of Ringwoodite

  • Y. Yu and R.M. Wentzcovitch
  • December, 2006
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • Composition controlled spin polarization in Co1-xFexS2: Electronic, magnetic, and thermodynamic properties

  • L. Wang, K. Umemoto, R. M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg, and C. Leighton
  • April, 2006
  • PHYSICAL REVIEW B
  • View Online


  • NaMgF3: A low‐pressure analog of MgSiO2

  • K. Umemoto, R. M. Wentzcovitch, J. Parise, and D. Weidner
  • August, 2006
  • Geophysical Research Letters
  • View Online


  • Electronic structure of Co1-xFexS2

  • K. Umemoto, R. M. Wentzcovitch, L. Wang, and C. Leighton
  • July, 2006
  • Physica Status Solidi (b)
  • View Online


  • Theory of spintronic materials

  • J. R. Chelikowsky, T. Kaxiras, and R. M. Wentzcovitch
  • July, 2006
  • Physica Status Solidi (b)
  • View Online


  • Pressure induced high spin to low spin transition in magnesiowüstite

  • T. Tsuchiya, R. M. Wentzcovitch, C. R. S. da Silva, S. de Gironcoli, and J. Tsuchiya
  • July, 2006
  • Physica Status Solidi (b)
  • View Online

2005 8 Articles



  • Multidisciplinary impact of the deep mantle phase transition in perovskite structure

  • T. Lay, D. Heinz, M. Ishii, S.-H. Shim, J. Tsuchiya, T. Tsuchiya, R. Wentzcovitch, and D. Yuen
  • January, 2005
  • EoS
  • View Online


  • Low ↔ High Density Transformations in H2O-ice

  • K. Umemoto and R. M. Wentzcovitch
  • March, 2005
  • Chemical Physics Letters
  • View Online


  • Theoretical study of the isostructural transformation in ice VIII

  • K. Umemoto and R. M. Wentzcovitch
  • January, 2005
  • PHYSICAL REVIEW B
  • View Online


  • CaSiO3 perovskite at lower mantle pressures

  • R. Caracas, R. M. Wentzcovitch, G. D. Price, and J. Brodholt
  • March, 2005
  • Geophysical Research Letters
  • View Online


  • Co1-xFexS2: A Tunable Source of Highly Spin-Polarized Electrons

  • L. Wang, K. Umemoto, R.M. Wentzcovitch, T.Y. Chen, C.L. Chien, J.G. Checkelsky, J.C. Eckert, E.D. Dahlberg and C. Leighton
  • February, 2005
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Vibrational and thermodynamic properties of MgSiOS3 post-perovskite

  • J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch
  • Journal of Geophysical Research: Solid Earth
  • View Online


  • Transition from Rh2O3(II) to CaIrO3-type structure and the high-pressure-temperature phase diagram of alumina

  • J. Tsuchiya, T. Tsuchiya, R.M. Wentzcovitch
  • July, 2005
  • PHYSICAL REVIEW B
  • View Online


  • Post-perovskite MgSiO3 investigated by first principles

  • T. Tsuchiya, J. Tsuchiya, R. M. Wentzcovitch
  • January, 2005
  • Superplumes: Beyond Plate Tectonics
  • View Online

2004 7 Articles



  • Thermoelastic properties of of MgSiO3 perovskite: insights on the nature of the Earth’s lower mantle

  • R. M. Wentzcovitch, B. B. Karki, M. Cococcioni, and S. de Gironcoli
  • January, 2004
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Anomalous pressure-induced transition(s) in ice XI

  • K. Umemoto, R. M. Wentzcovitch, S. Baroni, and S. de Gironcoli
  • March, 2004
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Amorphization in quenched ice VIII: A first-principles study

  • K. Umemoto and R. M. Wentzcovitch
  • May, 2004
  • PHYSICAL REVIEW B
  • View Online


  • Akimotoite to perovskite phase transition in MgSiO3

  • R. M. Wentzcovitch, L. Stixrude, B. B. Karki, and B. Kiefer
  • May, 2004
  • Geophysical Research Letters
  • View Online


  • Phase Transition in MgSiO3-perovskite in the Earth’s Lower Mantle

  • T. Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch
  • August, 2004
  • Earth and Planetary Science Letters
  • View Online


  • Elasticity of MgSiO3-post-perovskite

  • T. Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch
  • July, 2004
  • Geophysical Research Letters
  • View Online


  • Equation of state and elasticity of FeSi

  • R. Caracas and R. M. Wentzcovitch
  • October, 2004
  • Geophysical Research Letters
  • View Online

2003 2 Articles



  • Vibrational and quasiharmonic thermal properties of CaO

  • B. B. Karki and R. M. Wentzcovitch
  • December, 2003
  • PHYSICAL REVIEW B
  • View Online


  • Electronic and crystal structure of fully strained LaNiO3 films

  • A. Yu. Dobin, K. R. Nikolaev, I. N. Krivorotov, R. M. Wentzcovitch, E. D. Dahlberg, and A. M. Goldman
  • February, 2003
  • PHYSICAL REVIEW B
  • View Online

2002 2 Articles



  • First-principles lattice dynamics and thermoelasticity of MgSiO3 ilmenite at high pressure

  • B. B. Karki and R. M. Wentzcovitch
  • November, 2002
  • Journal of Geophysical Research: Solid Eart
  • View Online


  • Elasticity of (Mg,Fe)SiO3-perovskite at lower mantle conditions

  • B. Kiefer, L. Stixrude, and R. M. Wentzcovitch
  • June, 2002
  • Geophysical Research Letters
  • View Online

2001 5 Articles



  • Ab initio study of MgSiO3 low-clinoenstatite at high pressure

  • W. Duan, B. B. Karki, R. M. Wentzcovitch, and B. L. Gu
  • May, 2001
  • American Mineralogist
  • View Online


  • First principles description of the paramagnetic insulating state of chromia

  • A. Dobin and R. M. Wentzcovitch
  • June, 2001
  • Journal of Applied Physics
  • View Online


  • First principles thermoelasticity of MgSiO3 perovskite: consequences for the inferred properties of the lower mantle

  • B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni
  • July, 2001
  • Geophysical Research Letters
  • View Online


  • High-pressure elastic properties of major materials of Earth’s mantle from first principles

  • B. B. Karki, L. Stixrude, and R. M. Wentzcovitch
  • November, 2001
  • Reviews of Geophysics
  • View Online


  • Temperature dependence of exchange bias in La1/3Ca2/3MnO3 and La2/3 Ca1/3MnO3 heterostructures,

  • I. N. Krivorotov, K.R. Nikolaev, A. Dobin, R. M. Wentzcovitch, A. Goldman, and D. Dahlberg
  • June, 2001
  • Journal of Applied Physics
  • View Online

2000 7 Articles



  • The composition and geotherm of the lower mantle: constraints from the elasticity of silicate perovskite

  • C. R. S. da Silva, R. M. Wentzcovitch, A. Patel, G. D. Price, and S. I Karato
  • February, 2000
  • Physics of the Earth and Planetary Interiors
  • View Online


  • High-pressure lattice dynamics and thermoelasticity of MgO

  • B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni
  • April, 2000
  • PHYSICAL REVIEW B
  • View Online


  • Ab initio study of MgSiO3 ilmenite at high pressures

  • B. B. Karki, W. Duan, C. R. S. da Silva, and R. M. Wentzcovitch
  • February, 2000
  • American Mineralogist
  • View Online


  • Pressure-induced amorphization in crystalline silica: Soft phonon modes and shear instabilities in coesite

  • D. W. Dean, R. M. Wentzcovitch, N. Keskar, J. R. Chelikowsky, and N. Binggeli
  • February, 2000
  • PHYSICAL REVIEW B
  • View Online


  • Magnetostructural effects and phase transition in Cr2O3 under pressure

  • A. Dobin, W. Duan, and R. M. Wentzcovitch
  • November, 2000
  • PHYSICAL REVIEW B
  • View Online


  • Ab initio lattice dynamics of MgSiO3 perovskite

  • B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni
  • December, 2000
  • PHYSICAL REVIEW B
  • View Online


  • Oscillatory Exchange Coupling and Positive Magnetoresistance in Epitaxial Oxide Heterostructures

  • K. R. Nikolaev, A. Yu. Dobin, I. N. Krivorotov, W. K. Cooley, A. Bhattacharya, A. L. Kobrinskii, L. 1. Glazman, R. M. Wentzcovitch, E. Dan Dahlberg, and A. M. Goldman
  • October, 2000
  • PHYSICAL REVIEW LETTERS
  • View Online

1999 5 Articles



  • Normal and inverse ringwoodite at high pressures

  • B. Kiefer, L. P. Stixrude, and R. M. Wentzcovitch
  • March, 1999
  • American Mineralogist
  • View Online


  • Ab initio study of the elastic behavior of MgSiO3 ilmenite at high pressure

  • C. R. S. da Silva, B. B. Karki, L. Stixrude, and R. M. Wentzcovitch
  • April, 1999
  • Geophysical Research Letters
  • View Online


  • First-principles search for high-pressure phases of GaAsO4

  • W. Duan, R. M. Wentzcovitch, and J. R. Chelikowsky
  • August, 1999
  • PHYSICAL REVIEW B
  • View Online


  • High pressure elasticity of alumina studied by first principles

  • W. Duan, B. B. Karki, and R. M. Wentzcovitch
  • December, 1999
  • American Mineralogist
  • View Online


  • First principles determination elastic anisotropy and wave velocities of MgO at lower mantle conditions

  • B. B. Karki, R. M. Wentzcovitch. S. de Gironcoli, and S. Baroni
  • November, 1999
  • Science
  • View Online

  • Correction:

    First principles determination elastic anisotropy and wave velocities of MgO at lower mantle conditions

  • B. B. Karki, R. M. Wentzcovitch. S. de Gironcoli, and S. Baroni
  • January, 2000
  • Science
  • View Online

1998 6 Articles



  • New phase and pressure induced amorphization in silica

  • R. M. Wentzcovitch, C. R. S. da Silva, J. R. Chelikowsky, and N. Binggeli
  • March, 1998
  • PHYSICAL REVIEW LETTERS
  • View Online


  • First principles study of sodalite: a new view on an old system

  • K. T. Thomson, R. M. Wentzcovitch, A. McCormick, and H. T. Davis
  • January, 1998
  • Chemical Physics Letters
  • View Online


  • First-principles study of high-pressure alumina polymorphs

  • W. Duan, R. M. Wentzcovitch, and K. T. Thomson
  • May, 1998
  • Phys. Rev. B
  • View Online


  • A density functional study of the electronic structure of sodalite

  • K. T. Thomson and R. M. Wentzcovitch
  • May, 1998
  • J. Chem. Phys
  • View Online


  • High pressure elastic anisotropy of MgSiO3-perovskite and geophysical implications

  • R. M. Wentzcovitch, B. B. Karki, S. I. Karato, and C. R. S. da Silva
  • December, 1998
  • Earth and Planetary Science Letters
  • View Online


  • Optical transitions in ruby across the corundum to Rh2O3 phase transformation

  • W. Duan, G. Paiva, R. M. Wentzcovitch, and A. Fazzio
  • October, 1998
  • PHYSICAL REVIEW LETTERS
  • View Online

1997 4 Articles



  • Crystal chemistry of forsterite: a first principles study

  • R. M. Wentzcovitch and L. P. Stixrude
  • July, 1997
  • American Mineralogist
  • View Online


  • First principles investigation of the A7 to simple cubic transformation in As

  • C. R. S. da Silva and R. M. Wentzcovitch
  • July, 1997
  • Computational Materials Science
  • View Online


  • Elastic constants and anisotropy of forsterite at high pressure

  • C. R. S. da Silva, L. P. Stixrude, and R. M. Wentzcovitch
  • August, 1997
  • Geophysical Research Letters
  • View Online


  • Elastic constants and anisotropy of Mg2SiO4 spinal at high pressure

  • B. Kiefer, L. Stixrude, and R. M. Wentzcovitch
  • November, 1997
  • Geophysical Research Letters
  • View Online

1996 3 Articles



  • High pressure studies of mantle minerals by ab initio variable cell shape molecular dynamics

  • R. M. Wentzcovitch and G. D. Price
  • May, 2016
  • Molecular Engineering
  • View Online


  • Polymorphs of alumina predicted by first principles: putting pressure on the ruby pressure scale

  • K. Thomson, R. M. Wentzcovitch, and M. S. T. Bukowinski
  • December, 1996
  • Science
  • View Online


  • First principles study of titanium oxides

  • C. Leung, M. Weinert, P. B Allen, and R. M. Wentzcovitch
  • September, 1996
  • PHYSICAL REVIEW B
  • View Online

1995 3 Articles



  • Ab initio investigation of MgSiO3 and CaSiO3 perovskites at lower mantle pressures

  • R. M. Wentzcovitch, N. Ross, and G. D. Price
  • July, 1995
  • Physics of the Earth and Planetary Interiors
  • View Online


  • Ab initio study of MgSiO3 C2/c enstatite

  • R. M. Wentzcovitch, D. A. Hugh Jones, R. J. Angel, and G. D. Price
  • April, 1995
  • Physics and Chemistry of Minerals
  • View Online


  • First principles molecular dynamics with variable cell shape

  • R. M. Wentzcovitch
  • May, 1996
  • Quantum Theory of Real Materials, ed. by J. R. Chelikowsky and S. G. Louie, Kluwer Acad.
  • View Online

1994 7 Articles



  • VO2: Peierls or Mott Hubbard? A view from band theory

  • R. M. Wentzcovitch, W. Schulz, and P. B. Allen
  • May, 1994
  • PHYSICAL REVIEW LETTERS
  • View Online


  • Simulating the pressure induced amorphization in $\alpha$ quartz

  • N. Binggeli, J. R. Chelikowsky, and R. M. Wentzcovitch
  • April, 1994
  • PHYSICAL REVIEW B
  • View Online


  • Investigation of electronic distribution in hexagonal BN by Compton scattering

  • G. Loupias, R. M. Wentzcovitch, L. Bellaiche, J. Muscovici, and S. Rabii
  • May, 1994
  • PHYSICAL REVIEW B
  • View Online


  • The hcp to bcc pressure induced transition in Mg simulated by ab initio molecular dynamics

  • R. M. Wentzcovitch
  • October, 1994
  • PHYSICAL REVIEW B
  • View Online


  • Stability of carbon nitride solids

  • A. Y. Liu and R. M. Wentzcovitch
  • October, 1994
  • PHYSICAL REVIEW B
  • View Online


  • Mechanical instabilities in AIPO4

  • N. Keskar, J. R. Chelikowsky, and R. M. Wentzcovitch
  • October, 1994
  • PHYSICAL REVIEW B
  • View Online


  • Reply to T. M. Rice, H. Launois, and J. P. Pouget’s comment on: VO2: Peierls or Mott Hubbard? A view from band theory

  • R. M. Wentzcovitch, W. Schulz, and P. B. Allen
  • November, 1994
  • PHYSICAL REVIEW LETTERS
  • View Online

1993 4 Articles



  • Phase diagram and thermodynamic properties of solid magnesium in the quasi harmonic approximation

  • J. D. Althof, P. B. Allen, R. M. Wentzcovitch, and J. A. Moriarty
  • November, 1993
  • PHYSICAL REVIEW B
  • View Online


  • Resistivity of the high temperature phase of VO2

  • P. B. Allen, R. M. Wentzcovitch, W. W. Schulz, and J. C. Canfield
  • August, 1993
  • PHYSICAL REVIEW B
  • View Online


  • Electronic structure and bonding in Nb3O3

  • W. W. Schulz and R. M. Wentzcovitch
  • December, 1993
  • PHYSICAL REVIEW B
  • View Online


  • Ab initio molecular dynamics with variable cell shape: application to MgSiO3

  • R. M. Wentzcovitch, J. L. Martins, and G. D. Price
  • June, 1993
  • PHYSICAL REVIEW LETTERS
  • View Online

1992 3 Articles



  • The (1×3) missing row surface reconstruction of Be (1120)

  • J. B. Hannon, E. W. Plummer, R. M. Wentzcovitch, and P. K. Lam
  • May, 1992
  • Surface Science
  • View Online


  • Energy vs. free energy conservation in first principles molecular dynamics

  • R. M. Wentzcovitch, J. L. Martins, and P. B. Allen
  • May, 1992
  • PHYSICAL REVIEW B
  • View Online


  • Band structure and electronic transport of NbO

  • W. W. Schulz, L. Forro, C. Kendziora, R. M. Wentzcovitch, D. Mandrus, L. Miliali, and P. B. Allen
  • December, 1992
  • PHYSICAL REVIEW B
  • View Online

1991 5 Articles



  • Electron phonon interactions in the high temperature superconductors

  • J. H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach
  • September, 1991
  • PHYSICAL REVIEW B
  • View Online


  • Invariant molecular dynamics approach to structural phase transitions

  • R. M. Wentzcovitch
  • August, 1991
  • PHYSICAL REVIEW B
  • View Online


  • First principles molecular dynamics of Li: Test of a new algorithm

  • R. M. Wentzcovitch and J. L. Martins
  • June, 1991
  • Solid State Communications
  • View Online


  • Graphitic interlayer states: a carbon K edge NEXAFS study

  • D. A. Fischer, R. M. Wentzcovitch, R. G. Carr, A. Continenza, and A. J. Freeman
  • July, 1991
  • PHYSICAL REVIEW B
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  • hcp to fcc transformation: a first principles investigation

  • R. M. Wentzcovitch and P. K. Lam
  • November, 1991
  • PHYSICAL REVIEW B
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1990 2 Articles



  • On the martensitic transformation of Ca

  • R. M. Wentzcovitch and H. Krakauer
  • September, 1990
  • PHYSICAL REVIEW B
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  • High density phases of boron nitride in Synthesis and Properties of Boron Nitride

  • P. K. Lam, R. M. Wentzcovitch, and M. L. Cohen
  • January, 1990
  • Materials Science Forum, ed. by J. Pouch and S. A. Alterovitz, Trans Tech Publications, Aedermannsdorg, Switzerland
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1989 5 Articles



  • Atomic arrangement and electronic structure of BC2N

  • A. Liu, R. M. Wentzcovitch, and M. L. Cohen
  • January, 1989
  • PHYSICAL REVIEW B
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  • Experimental and theoretical equations of state of cubic boron nitride

  • E. Knittel, R. M. Wentzcovitch, R. Jeanloz, and M. L. Cohen
  • January, 1989
  • Nature
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  • Electron phonon interactions in copper oxides: implications for the resistivity

  • J. H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach
  • December, 1989
  • PHYSICAL REVIEW B
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  • Theoretical investigation of graphitic BeO

  • A. Continenza, R. M. Wentzcovitch, and A. J. Freeman
  • February, 1990
  • PHYSICAL REVIEW B
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  • Electron-phonon interactions in copper-oxides

  • J. H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach
  • December, 1989
  • Physica C: Superconductivity and its Applications
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1988 7 Articles



  • Theoretical model for hcp to bcc transition in Mg

  • R. M. Wentzcovitch and M. L. Cohen
  • April, 1988
  • PHYSICAL REVIEW B
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  • Calculation of the electronic and structural properties of BC3

  • D. Tomanek, R. M. Wentzcovitch, S. G. Louie, and M. L. Cohen
  • February, 1988
  • PHYSICAL REVIEW B
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  • Ab initio study of the ‘graphite to diamond’-like transitions in BN

  • R. M. Wentzcovitch, S. Fahy, S. G. Louie, and M. L. Cohen
  • September, 1988
  • PHYSICAL REVIEW B
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  • σ states contribution to the conductivity of BC3

  • R. M. Wentzcovitch, M. L. Cohen, S. G. Louie, and D. Tomanek
  • August, 1988
  • Solid State Communications
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  • Electronic and structural properties of WC

  • A. Liu, R. M. Wentzcovitch, and M. L. Cohen,
  • November, 1988
  • PHYSICAL REVIEW B
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  • Comparative study of the density of states of graphite and BC3

  • R. M. Wentzcovitch, M. L. Cohen, and S. G. Louie
  • August, 1988
  • Physics Letters A
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  • X1 and X3 states of electrons and phonons in zincblende semiconductors

  • R.M. Wentzcovitch, M. Cardona, M.L. Cohen, and N. Christensen
  • September, 1988
  • Solid State Communications
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1987 1 Article



  • Theoretical study of BN, BP and BAs at high pressures

  • R. M. Wentzcovitch, M. L. Cohen, and P. K. Lam
  • October, 1987
  • PHYSICAL REVIEW B
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1986 3 Articles



  • Electronic charge densities at valence and conduction band edges in ZnSe and CdTe

  • R. M. Wentzcovitch, S. L. Richardson, and M. L. Cohen
  • February, 1986
  • Physics Letters A
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  • Electronic and structural properties of BN and BP

  • R. M. Wentzcovitch, K. J. Chang, and M. L. Cohen
  • July, 1986
  • PHYSICAL REVIEW B
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  • Theory of electronic and structural properties of BAs

  • R. M. Wentzcovitch and M. L. Cohen
  • January, 1986
  • Journal of Physics C: Solid State Physics
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