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R. M. Wentzcovitch, and L. Stixrude, Theoretical
and Computational Methods in Mineral Physics: Geophysical Applications, Reviews in Mineralogy and Geochemistry, Mineralogical Society
of America
(2010)
online
R. M. Wentzcovitch, A. Navrotsky, and K. Poeppelmeyer, Perovskite Materials,
Proceedings of Symposium D of the Materials Research Society, Spring 02 Meeting
(2002)
R. M. Wentzcovitch, R. Hemley, W. Nellis, and P. Y. Yu, High Pressure Materials Research, Proceedings of Symposium DD of the Materials Research Society
Fall 97 Meeting
(1998)
J. Zhuang and R. Wentzcovitch, Fe2+
partitioning in Al-free pyrolite: consequences for seismic velocities and
heterogeneities, Geophys. Res. Lett.,
Under Review
(2024)
online
F. Wu, S. Wu, C.-Z. Wang, K.-M. Ho, R. M. Wentzcovitch, Y. Sun, Melting Temperature of Iron Under the Earth’s Inner Core
Condition from Deep Machine Learning, Geoscience
Frontiers, Under Review
(2024)
online
F. Wu, Y. Sun, T. Wan, S. Wu, and R. M. Wentzcovitch, Thermodynamic phase boundary between tetragonal and cubic
CaSiO3 perovskite under lower-mantle condition, Geophys. Res. Lett., Accepted
(2024)
online
H. Wang, C. Luo, and R. M. Wentzcovitch, Ab initio
study on the stability and elasticity of brucite,
Phys. Rev. B., Accepted
(2024)
online
T. Wan, C. Luo, Y. Sun, and R. M. Wentzcovitch, Thermoelastic properties of bridgmanite using Deep Potential
Molecular Dynamics, Phys. Rev. B
(2024)
online
C. Luo, Y. Sun, and R. M. Wentzcovitch, Probing
the state of hydrogen in δ-AlOOH at mantle conditions with machine learning
potential, Phys. Rev. Research
(2024)
online
L. Cobden, J. Zhuang, W. Lei, R. M. Wentzcovitch, J. Trampert, and J. Tromp, Full-waveform tomography reveals iron spin crossover in Earth's
lower mantle, Nature Communications
(2024)
online
Y. Sun, M. I. Mendelev, F. Zhang, Z. Liu, X. Liu, B. Da, C.-Z Wang, R. M. Wentzcovitch,
and K.-M. Ho, Unveiling the effect of Ni on the
formation and structure of Earth's inner core,
PNAS
(2024)
online
Y. Fang, Y. Sun, R. Wang, F. Zheng, F. Zhang, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M.
Ho, Structural prediction of Fe-Mg-O compounds at
Super-Earth's pressures, Phys. Rev. Research
(2023)
online
L. Tang, C. Zhang, Y. Sun, K.-M. Ho, R. M. Wentzcovitch, and C.-Z. Wang, Structure and dynamics of
Fe90Si3O7 liquids close to Earth's liquid core
conditions, Phys. Rev. B.
(2023)
online
D. Zeng, D. Zhang, D. Lu, P. Mo, Z. Li, Y. Chen, M. Rynik, L. Huang, Z. Li, S. Shi, Y.
Wang, H. Ye, P. Tuo, J. Yang, Y. Ding, Y. Li, D. Tisi, Q. Zeng, H. Bao, Y. Xia, J Huang, K.
Muraka, Y. Wang, J. Chang, F. Yuan, S. L. Bore, C. Cai, Y. Lin, B. Wang, J. Xu, J.-X. Zhu,
C. Luo, Y. Zhang, R. E. A. Goodall, W. Liang, A. K. Singh, S. Yao, J. Zhang, R.
Wentzcovitch, J. Han, J. Liu, W. Jia, D. M. York, W. E, R. Car, L. Zhang, and H.
Wang, DeePMD-kit v2: A software package for Deep
Potential models, J. Chem. Phys.
(2023)
online
Z. Zhang, Y. Sun, and R. M. Wentzcovitch, PBE-GGA
predicts the B8 B2 phase boundary of FeO under Earth's core pressures, PNAS
(2023)
online
press highlight
H. Wang, J. Zhuang, Z. Zhang, Q. Zhang, and R. M. Wentzcovitch, pgm: a Python package for free-energy calculations within the
phonon gas model, Comp. Phys. Comm.
(2023)
online
R. M. Wentzcovitch, J. Valencia Cardona, J. Zhuang, G. Shukla, K. Sarkar, The Post-Perovskite Transition in Fe- and Al-Bearing Bridgmanite:
Effects on Seismic Observables, J. Geophys.
Res.
(2023)
online
Y. Sun, M. I. Mendelev, F. Zhang, Z. Liu, B. Da, C.-Z Wang, R. M. Wentzcovitch, and K.-M.
Ho, Ab initio melting temperatures of bcc and hcp
iron under the Earth's inner core condition,
Geophys. Res. Lett.
(2023)
online
press highlight
Q. Zhang, C. Gu, J. Zhuang, and R. M. Wentzcovitch, `express`: extensible, high-level workflows for swifter ab initio
materials modeling, Comp. Phys. Comm.
(2023)
online
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, Iron-rich Fe-O compounds at
Earth's core pressures, The Innovation
(2023)
online
press highlight
C. Luo, R. M. Wentzcovitch, and J. Tromp, 3rd
order elastic coefficients and stress-dependent elasticity, Phys. Rev. B
(2022)
online
Z. Zhang and R. M. Wentzcovitch, Anharmonic
thermodynamic properties and phase boundary across the post-perovskite transition in
MgSiO3, Phys. Rev. B
(2022)
online
X. Deng, C. Luo, G. Abers, R. M. Wentzcovitch, and Z. Wu, Elastic anisotropy of lizardite at subduction zone
conditions, Geophys. Res. Lett.
(2022)
online
F. Zheng, Y. Sun, R. Wang, Y. Fang, F. Zhang, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M.
Ho, Structure and motifs of iron oxides from 1 to 3
TPa, Phys. Rev. Materials
(2022)
online
C. Zhang, L. Tang, Y. Sun, K.-M. Ho, R. M. Wentzcovitch, and C.-Z. Wang, Deep machine learning potential for atomistic simulation of
Fe-Si-O systems under Earth's outer core conditions, Phys. Rev. Materials
(2022)
online
T. Wan, Y. Sun, and R. M. Wentzcovitch, Intermediate spin state and the B1-B2 transition in
ferropericlase at Tera-Pascal pressures, Phys. Rev.
Research
(2022)
online
C. Luo, T. Wan, K. Umemoto, and R. M. Wentzcovitch, Ab initio investigation of H-bond disordering in
δ-AlOOH, Phys. Rev. Research, In
Press
(2022)
online
Z. Zhang, D.-B. Zhang, S. Tao, R. M. Wentzcovitch, The phonon quasiparticle method, Journal of Physics: Conference Series,
2207, 012042
(2022)
online
Y. Sun, J. Zhuang, and R. M. Wentzcovitch, LDA+Usc calculation of spin crossover in
ferropericlase, Electronic Structure,
4, 014008
(2022)
online
Y. Sun, F. Zhang, M. Y. Mendelev, R. M. Wentzcovitch, K.-M. Ho, Two-step nucleation of the Earth's inner core, PNAS
(2022)
online
Z. Zhang, D.-B. Zhang, K. Onga, K. Ohta, K. Hirose, R. M. Wentzcovitch, Thermal conductivity of cubic CaSiO3–perovskite at
lower mantle conditions, Phys. Rev. B
(2021)
online
Y. Fang, Y. Sun, R. Wang, F. Zheng, S. Wu, C.-Z. Wang, R. M. Wentzcovitch, K.-M.
Ho, Unconventional iron-magnesium compounds at
tera-Pascal pressures, Phys. Rev. B,
Accepted
(2021)
online
G. Shephard, C. Houser, J. Hernlund, J. Valencia-Cardona, R. Tronne, and R. M.
Wentzcovitch, Seismic detection of the iron spin
transition in Earth's lower mantle, Nature
Communications, Accepted
(2021)
online
press highlight 1 & press highlight 2
C. Luo, X. Deng, W. Wang, G. Shukla, Z. Wu, and R. M. Wentzcovitch, cij: a phyton code for quasiharmonic thermoelasticity, Comp. Phys. Comm., Accepted
(2021)
online
K. Umemoto and R. M. Wentzcovitch, _Ab initio_
prediction of an order-disorder transition in Mg2GeO4: implication for
the nature of Super-Earth's mantles, Phys. Rev.
Materials, Accepted
(2021)
online
R. Wang, Y. Sun, R. M. Wentzcovitch, Y. Fang, Z. Wu, Z. Lin, C.-Z. Wang, and K.-M.
Ho, Prediction of crystal structures and motifs in
the Fe-Mg-O system under earth’s core pressures,
New J. Phys
(2021)
online
J. Zhuang, H. Wang, Q. Zhang, R. M. Wentzcovitch, Thermodynamic properties of ε-Fe with thermal electronic
excitation effects on vibrational spectra, Phys.
Rev. B
(2021)
online
Z. Zheng, R. M. Wentzcovitch, Thermodynamic
propertie of cubic CaSiO3-perfovskite at extreme conditions, Phys. Rev. B
(2021)
online
Z. Zhang, and R. M. Wentzcovitch, Ab initio
lattice thermal conductivity of MgSiO3 across the perovskite-postperovskite phase
transition, Phys. Rev. B
(2021)
online
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, Toward an
international practical pressure scale: A proposal for an IPPS ruby gauge
(IPPS-Ruby2020), High Pressure Research
(2020)
online
C. Houser, J. W. Hernlund, J. Valencia-Cardona, and R. M. Wentzcovitch, Discriminating lower mantle composition, Phys. Earth & Planet. Int.
(2020)
online
M. Marcondes, F. Zhang, and R. M. Wentzcovitch, Phonons in (Mg,Fe)O ferropericlase throughout the iron spin
crossover, Phys. Rev. B
(2020)
online
Y. Sun, M. Cococcioni, and Wentzcovitch, Phase
stability of FeO polytypes from self-consistent LDA+USC calculations, Phys. Rev. Materials
(2020)
online
W. Wang, Y. Xu, D. Sun, S. Ni, R. M. Wentzcovitch, and Z. Wu, Velocity and density characteristics of subducted oceanic crust
and the origin of lower-mantle heterogeneities,
Nature Communications
(2020)
online
K. Umemoto and R. M. Wentzcovitch, Ab initio
exploration of post-PPV transitions in low-pressure analogs of MgSiO3, Physical Review Materials
(2019)
online
Z. Zhang, D.-B. Zhang, T. Sun, and R. M. Wentzcovitch, phq: A Fortran code to compute phonon quasiparticle properties
and dispersions, Computer Physics
Communications
(2019)
online
G. Shukla, K. Sarkar, and R. M. Wentzcovitch, Thermoelasticity of Iron‐ and Aluminum‐Bearing MgSiO3
Postperovskite, Journal of Geophysical Research:
Solid Earth
(2019)
online
J. Tromp, M. L. Marcondes, R. M. Wentzcovitch, and J. Trampert, Effects of Induced Stress on Seismic Waves: Validation Based on
Ab Initio Calculations, Journal of Geophysical
Research: Solid Earth
(2019)
online
A. P. van den Berg, D. A. Yuen, K. Umemoto, M. Jacobs, and R. M. Wentzcovitch,
Mass-dependent dynamics of terrestrial exoplanets using ab
initio mineral properties, Icarus
(2019)
online
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, Iron isotopic
fractionation in mineral phases from Earth's lower mantle: Did terrestrial magma ocean
crystallization fractionate iron isotopes?, Earth
and Planetary Science Letters
(2019)
online
Tian Qin, Qi Zhang, Renata M. Wentzcovitch, Koichiro Umemoto, qha: A Python package for quasiharmonic free energy calculation
for multi-configuration systems, Computer Physics
Communications
(2019)
online
F. Zou, Z. Wu, W. Wang, and R. M. Wentzcovitch, An
Extended Semianalytical Approach for Thermoelasticity of Monoclinic Crystals: Application to
Diopside, Journal of Geophysical Research: Solid
Earth
(2018)
online
Kanchan Sarkar, N.A.W. Holzwarth, R.M.Wentzcovitch, EPAW-1.0 code for evolutionary optimization of PAW datasets
especially for high-pressure application, Computer
Physics Communications
(2018)
online
H. Yun, M. Topsakal, A. Prakash, K. Ganguly, C. Leighton, B. Jalan, R. M. Wentzcovitch, J.
S. Jeong, and K. A. Mkhoyan, Electronic structure of
BaSnO3 investigated by high-energy-resolution electron energy-loss spectroscopy
and ab initio calculations, Journal of Vacuum
Science & Technology A
(2018)
online
T. Qin, R. M. Wentzcovitch, K. Umemoto, M. Hirschmann, and D. Kohlstedt, Ab initio study of water speciation in forsterite: Importance of
the entropic effect, American Mineralogist
(2018)
online
M. L. Marcondes, R. M. Wentzcovitch, L. V. C. Assali, Importance of van der Waals interaction on structural,
vibrational, and thermodynamic properties of NaCl,
Solid State Communications
(2018)
online
J. Valencia-Cardona, Q. Williams, G. Shukla, and R. Wentzcovitch, Bullen's Parameter as a Seismic Observable for Spin Crossovers in
the Lower Mantle, Geophysical Research
Letters
(2017)
online
Dong-Bo Zhang, Philip B. Allen, Tao Sun, and Renata M. Wentzcovitch, Thermal conductivity from phonon quasiparticles with subminimal
mean free path in the MgSiO3 perovskite,
PHYSICAL REVIEW B
(2017)
online
K. Umemoto, R. M Wentzcovitch, S. Q. Wu, M. Ji, C. Z. Wang, K.-M. Ho, Phase transitions in MgSiO3 post-perovskite in
terrestrial exoplanetary mantles, Earth and
Planetary Science Letters
(2017)
online
N. Ghaderi, D.-B. Zhang, H. Zhang, J. Xian, T. Sun, and R. M. Wentzcovitch, Lattice Thermal Conductivity of MgSiO3 Perovskite from
First Principles, Scientific Reports
(2017)
online
K. Sarkar, M. Topsakal, N. Holzwarth, and R. M. Wentzcovitch, Evolutionary optimization of PAW data-sets for accurate high
pressure simulations, Journal of Computational
Physics
(2017)
online
J. Valencia-Cardona, G. Shukla, Z. Wu, D. Yuen, C. Hernlund, and R. Wentzcovitch,
Influence of the iron spin crossover in ferropericlase on the
lower mantle geotherm, Geophysical Research
Letters
(2017)
online
K. Umemoto and R. Wentzcovich, First principles
study of volume isotope effects in ices VIII and X,
Japanese Journal of Applied Physics
(2017)
online
Y. Lu, T. Sun, Ping Zhang, P. Zhang, D.-B. Zhang, and R. M. Wentzcovitch, Premelting hcp to bcc Transition in Beryllium, PHYSICAL REVIEW LETTERS
(2017)
online
M. Ballmer, C. Houser, J. Hernlund, R. M. Wentzcovitch, and K. Hirose, Persistence of strong silica-enriched domains in the Earth’s
lower mantle, Nature Geoscience
(2017)
online
Z. Wu and R. Wentzcovitch, Composition versus
temperature induced velocity heterogeneities in a pyrolytic lower mantle, Earth and Planetary Science Letters
(2017)
online
G. Shukla and R. M. Wentzcovitch, Spin crossover
in (Mg,Fe3+)(Si,Fe3+)O3 bridgmanite: Effects of disorder,
iron concentration, and temperature, Physics of the
Earth and Planetary Interiors
(2016)
online
J. S. Jeong, M. Topsakal, P. Xu, B. Jalan, R. M. Wentzcovitch, and A. Mkhoyan,
A new line defect in strained NdTiO3
perovskite, Nano Letters
(2016)
online
M. Topsakal, C. Leighton, and R. Wentzcovitch, First-principles study of crystal and electronic structure of
rare-earth cobaltites, Journal of Applied
Physics
(2016)
online
K. Umemoto, T. Kawamura, K. Hirose, and R. M. Wentzcovitch, Post-stishovite transition in hydrous aluminous
SiO2, Physics of the Earth and Planetary
Interiors
(2016)
online
G. Shukla, M. Cococcioni, and R. Wentzcovitch, Thermoelasticity of Fe+‐ and Al‐bearing bridgmanite:
Effects of iron spin crossover, Geophysical
Research Letter
(2016)
online
M. M. Lacerda, G. Shukla, and R. M. Wentzcovitch, Accurate thermoelastic tensor and acoustic velocities of
NaCl, AIP Advances
(2015)
online
K. Umemoto, E., Sugimura, K. Hirose, S. de Gironcoli, and R. M. Wentzcovitch, Nature of the volume isotope effect in
H2O-ice, PHYSICAL REVIEW LETTERS
(2015)
online
G. Shukla, M. Topsakal, and R. Wentzcovitch, Spin
crossovers in iron-bearing MgSiO3 and MgGeO3: their influence on the
post-perovskite transitions, Physics of the Earth
and Planetary Interiors
(2015)
online
R. Wu, M. Topsakal, M. Robbins, N. Haratipour, J. Jeong, R. Wentzcovitch, S. Koester, and
K. A. Mkhoyan, Atomic and electronic structure of
exfoliated black phosphorus, Journal of Vacuum
Science & Technology A
(2015)
online
K. Umemoto, B. Himmetoglu, J. P. Wang, R. Wentzcovitch, and M. Cococcioni, Searching for high magnetization density in bulk Fe: the new
metastable Fe6 phase, Journal of
Physics: Condensed Matter
(2014)
online
K. Hirose, T. Lay, R. M. Wentzcovitch, and D. A. Yuen, Mineralogy of the deep mantle – the post-perovskite phase and its
geophysical significance, Treatise on Geophysics
(Second Edition)
(2015)
online
M. M. Lacerda and R. M. Wentzcovitch, Hybrid
ab-initio/experimental high temperature equations of state: Application to the NaCl pressure
scale, Journal of Applied Physics
(2015)
online
G. Shukla, Z. Wu, H. Hsu, A. Floris, M. Cococcioni, and R. Wentzcovitch, Thermoelasticity of Fe2+‐bearing
bridgmanite, Geophyscial Research Letter
(2015)
online
H. Hsu and R. Wentzcovitch, First-principles study
of intermediate-spin ferrous iron in the Earth's lower mantle, PHYSICAL REVIEW B
(2014)
online
M. Topsakal and R. Wentzcovitch, Accurate
projected augmented wave (PAW) datasets for rare-earth elements (RE = La–Lu), Computational Materials Science
(2014)
online
Z. Wu and R. Wentzcovitch, Spin crossover in
ferropericlase and velocity heterogeneities in the lower mantle, PNAS
(2014)
online
T. Sun, D.-B. Zhang, and R. M. Wentzcovitch, High
temperature stabilization of cubic CaSiO3-perovskite at lower mantle pressures, PHYSICAL REVIEW B
(2014)
online
J. Moon, R. M. Wentzcovitch, and P. Monteiro, First-principles elasticity of monocarboaluminate
hydrates, American Mineralogist
(2014)
online
D.-B. Zhang, T. Sun, and R. M. Wentzcovitch, Phonon Quasiparticles and Anharmonic Free Energy in Complex
Systems, PHYSICAL REVIEW LETTERS
(2014)
online
S. Q. Wu, M. Ji, C. Z. Wang, M. C. Nguye, X. Zhao, K. Umemoto, R. M. Wentzcovitch, and K.
M. Ho, Adaptive genetic algorithm for crystal
structure prediction, Journal of Physics: Condensed
Matter
(2013)
online
Z. Wu, J. F. Justo, and R. Wentzcovitch, Elastic
Anomalies in a Spin-Crossover System: Ferropericlase at Lower Mantle Conditions, PHYSICAL REVIEW LETTERS
(2013)
online
Y. Yu, V. Vinograd, B. Winkler, and R. M. Wentzcovitch, Phase equilibria of (Mg,Fe)2SiO4 at the
Earth’s upper mantle conditions from first-principles studies, Physics of the Earth and Planetary Interiors
(2013)
online
N. Tosi, D. A. Yuen, N. de Koker, and R. M. Wentzcovitch, Mantle dynamics with pressure- and temperature-dependent thermal
expansivity and conductivity, Physics of the Earth
and Planetary Interiors
(2013)
online
M. Núñez-Valdéz, Z. Wu, Y. Yu, and R. M. Wentzcovitch, Thermal elasticity of
(Fex,Mg1-x)2SiO4 olivine and
wadsleyite, Geophysical Research Letters
(2013)
online
T. Sun and R. Wentzcovitch, Direct determination
of electric current in Born–Oppenheimer molecular dynamics, Chemical Physics Letters
(2012)
online
R. M. Wentzcovitch, H. Hsu, and K. Umemoto, First-principles studies of spin-state crossovers of iron in
perovskite, European Journal of Mineralogy
(2012)
online
H. Hsu, Y. Yu, and R. M. Wentzcovitch, Spin
crossover in iron in aluminous MgSiO3 persovskite and post-perovskite, Earth and Planetary Science Letters
(2012)
online
M. Núñez-Valdéz, Z. Wu, Y. Yu, J. Revenaugh, and R. M. Wentzcovitch, Thermoelastic properties of wadsleyite and ringwoodite
(Fex,Mg1-x)2SiO4: their relationship to the 520
km seismic discontinuity, Earth and Planetary
Science Letters
(2012)
online
M. Núñez-Valdéz, K. Umemoto, and R. M. Wentzcovitch, Elasticity of diamond at high pressures and
temperatures, Applied Physics Letters
(2012)
online
J. Moon, S. Yoon, R. M. Wentzcovitch, S. M. Clark, and P. J.M. Monteiro, Elastic Properties of Tricalcium Aluminate from High-Pressure
Experiments and First-Principles Calculations,
Journal of the American Ceramic Society
(2012)
online
H. Hsu, P. Blaha, and R. M. Wentzcovitch, Ferromagnetic insulating state in tensile-strained
LaCoO3 thin films from LDA + U calculations, PHYSICAL REVIEW B
(2012)
online
Y. Yu, H. Hsu, M. Cococcioni, and R. M. Wentzcovitch, Spin states and hyperfine interactions of iron incorporated in
MgSiO3 post-perovskite, Earth and
Planetary Science Letters
(2012)
online
M. Ji, K. Umemoto, C.-Z Wang, K.-M. Ho, and R. M. Wentzcovitch, New ice phases under ultrahigh pressure predicted using the
adaptive genetic algorithm, PHYSICAL REVIEW
B
(2011)
online
B. Himmetoglu, R.M. Wentzcovitch, M. Cococcioni, First-principles study of electronic and structural properties of
CuO, PHYSICAL REVIEW B
(2011)
online
M. Núñez-Valdéz, P. da Silveira, R. M. Wentzcovitch, Influence of iron on the elastic properties of wadsleiyte and
ringwoodite, Journal of Geophysical Research: Solid
Earth
(2011)
online
K. Umemoto and R. M. Wentzcovitch, Two-stage
dissociation of MgSiO3 post-perovskite,
Earth and Planetary Science Letters
(2011)
online
C. Matyska, D.A. Yuen, H. Cizkova, and R. M. Wentzcovitch, The Impact of Variability in the Rheological Activation
Parameters on Lower-Mantle Viscosity Stratification and its Dynamics, Physics of the Earth and Planetary Interiors
(2011)
online
M. H. Shahnas, W. R. Peltier, Z. Wu, R. M. Wentzcovitch, The High Pressure Electronic Spin Transition in Iron: Potential
Impacts upon Mantle Mixing, Journal of Geophysical
Research: Solid Earth
(2011)
online
K. Umemoto, R. M. Wentzcovitch, M. Hirschmann, D. Kohlstedt, and A. Withers, A first-principles investigation of hydrous defects and IR
frequencies in forsterite: The case for Si vacancies, American Mineralogist
(2011)
online
Z. Wu and R. M. Wentzcovitch, Quasiharmonic
thermal elasticity of crystals: an analytical approach, PHYSICAL REVIEW B
(2011)
online
S. Wu, K. Umemoto, M. Ji, C.-Z. Wang, K.-M. Ho, and R. M., Identification of post-pyrite phase transition in SiO2 by genetic
algorithm, PHYSICAL REVIEW B
(2011)
online
Y.Yu, R. M. Wentzcovitch, V. Vinograd, and R. J. Angel, Thermodynamic properties of MgSiO3 majorite and phase
transitions near 660-km depth in MgSiO3 and Mg2SiO4: a
first principles study, Journal of Geophysical
Research: Solid Earth
(2011)
online
H. Hsu, P. Blaha, M. Cococcioni, and R. M. Wentzcovitch, Spin-state crossover and hyperfine interactions of ferric iron in
MgSiO3 perovskite, PHYSICAL REVIEW
LETTERS
(2011)
online
H. Hsu, R. M. Wentzcovitch, K. Umemoto, and M. Cococcioni, The Hubbard U correction for iron-bearing minerals: A discussion
based on (Mg,Fe)SiO3 perovskite, Physics
of the Earth and Planetary Interiors
(2011)
online
K. Umemoto and R. M. Wentzcovitch, Effect of the d
electrons on phase transitions in transition-metal sesquioxides, Physics and Chemistry of Minerals
(2011)
online
K. Umemoto, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Order-disorder phase transition in ice VII-VIII by first
principles, Chemical Physics Letters
(2010)
online
H. Hsu, P. Blaha, R. M. Wentzcovitch, and C. Leighton, Cobalt spin states and hyperfine interactions in
LaCoO3 investigated by LDA+U calculations, PHYSICAL REVIEW B
(2010)
online
M. Núñez-Valdéz, K. Umemoto, and R. M. Wentzcovitch, Fundamentals of elasticity of
(Mg(1-x)Fex)2SiO4-olivine, Geophysical Research Letters
(2010)
online
K. Umemoto, H. Hsu, and R. M. Wentzcovitch, Effect
of site degeneracies on the spin crossovers in (Mg,Fe)SiO3, Physics of the Earth and Planetary Interiors
(2010)
online
K. Umemoto and R. M. Wentzcovitch, Multi-Mbar
phase transitions in minerals, Reviews in
Mineralogy & Geochemistry
(2010)
online
H. Hsu, K. Umemoto, and R. M. Wentzcovitch, Spin-state crossover of iron in lower mantle minerals: results of
DFT+U investigations, Reviews in Mineralogy &
Geochemistry
(2010)
online
R. M. Wentzcovitch, Z. Wu, and P Carrier, First
priniciples quasiharmonic thermoelasticity of mantle minerals, Reviews in Mineralogy & Geochemistry
(2010)
online
R. M. Wentzcovitch, Y. Yu, and Z. Wu, Thermodynamic properties and phase relations in mantle minerals
investigated by first priniciples quasiharmonic theory, Reviews in Mineralogy & Geochemistry
(2010)
online
K. Umemoto, R. M. Wentzcovitch, S. Saito, and T. Miyaki, Body-Centered Tetragonal C-4: A Viable sp(3) Carbon
Allotrope, PHYSICAL REVIEW LETTERS
(2010)
online
H. Hsu, K. Umemoto, R. M. Wentzcovitch, and P. Blaha, Spin states and hyperfine interactions of iron in
(Mg,Fe)SiO3 perovskite under pressure,
Earth and Planetary Science Letters
(2010)
online
Y. Yu, R. M. Wentzcovitch, and R. Angel, First
principles study of thermodynamics and phase transition in low-pressure (P2(1)/c) and
high-pressure (C2/c) clinoenstatite MgSiO3, Chemistry and Physics of Minerals and Rocks/Volcanology
(2010)
online
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, et al., Quantum ESPRESSO: a modular and open-source software project for
quantum simulations of materials, Journal of
Physics: Condensed Matter
(2009)
online
Y. Yu and R.M. Wentzcovitch, Low-pressure clino-
to high-pressure clinoenstatite phase transition: A phonon-related mechanism, American Mineralogist
(2009)
online
Z. Wu, J. F. Justo, C. R. S. da Silva, S. de Gironcoli, and R. M. Wentzcovitch,
Anomalous thermodynamic properties in ferropericlase throughout
its spin crossover transition, PHYSICAL REVIEW
B
(2009)
online
H. Hsu, K. Umemoto, M. Cococcioni, and R. M. Wentzcovitch, First principles study of low-spin LaCoO3 with
structurally consistent Hubbard U, PHYSICAL REVIEW
B
(2009)
online
Z. Wu. and R. M. Wentzcovitch, An effective
semi-empirical ansatz for computing anharmonic free energies, PHYSICAL REVIEW B
(2009)
online
R. M. Wentzcovitch, J. F. Justo, Z. Wu, C. R. S. da Silva, D. Yuen, and D.
Kohlstedt, Anomalous compressibility of
ferropericlase throughout the iron spin crossover,
PNAS
(2009)
online
Pierre Carrier, João F. Justo, and Renata M. Wentzcovitch, Quasiharmonic elastic constants corrected for deviatoric thermal
stresses, PHYSICAL REVIEW B
(2008)
online
P. da Silveira, C. R. S. da Silva, and R. M. Wentzcovitch, Metadata management for distributed first principles calculations
in VLab—A collaborative cyberinfrastructure for materials computation, Computer Physics Communications
(2008)
online
K. Umemoto, R. Wentzcovitch, Y. Yu, R. Requist, Spin transition in (Mg,Fe)SiO3 perovskite under
pressure, Earth and Planetary Science
Letters
(2008)
online
T. Sun, K. Umemoto, A. Wu, J.-C. Zheng, R. Wentzcovitch, Lattice dynamics and thermal equation of state of
platinum, PHYSICAL REVIEW B
(2008)
online
Y. Yu, Z. Wu, R. M. Wentzcovitch, $\alpha–\beta–\gamma$ transformations in
Mg2SiO4 in Earth's transition zone, Earth and Planetary Science Letters
(2008)
online
Z. Wu, R. M. Wentzcovitch, K. Umemoto, B. Li, and K. Hirose, Pressure‐volume‐temperature relations in MgO: An ultrahigh
pressure‐temperature scale for planetary sciences applications, Journal of Geophysical Research: Solid Eart
(2008)
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,
Journal of Geophysical Research: Solid Eart
(2010)
online
K. Umemoto and R. Wentzcovitch, Prediction of an
U2S3-type polymorph of Al2O3 at 3.7
Mbar, PNAS
(2008)
online
J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch, Vibrational properties of δ-AlOOH under pressure, American Mineralogist
(2018)
online
P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya, First-principles prediction of crystal structures at high
temperatures using the quasiharmonic approximation,
PHYSICAL REVIEW B
(2007)
online
Erratum:
First-principles prediction of crystal structures at high temperatures using the
quasiharmonic approximation,
P. Carrier, R. M. Wentzcovitch, and J. Tsuchiya,
PHYSICAL REVIEW B
(2007)
online
Z. Wu and R. M. Wentzcovitch, Vibrational and
thermodynamic properties of wadsleyite: A density functional study, Journal of Geophysical Research: Solid Eart
(2007)
online
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, Virtual laboratory for planetary materials: System service
architecture overview, Physics of the Earth and
Planetary Interiors
(2007)
online
L. Li, R. M. Wentzcovitch, D. Weidner, C. R. S. da Silva, Vibrational and thermodynamic properties of
forsterite, Journal of Geophysical Research: Solid
Earth
(2007)
online
Correction:
Vibrational and thermodynamic properties of forsterite,
L. Li, R. M. Wentzcovitch, D. Weidner, C. R. S. da Silva,
Journal of Geophysical Research: Solid Earth
(2008)
online
Y. Yu, R.M. Wentzcovitch, T. Tsuchiya, K. Umemoto, First principles investigation of the postspinel transition in
Mg2SiO4, Geophysical Research
Letter
(2007)
online
J. F. Lin, S. Jacobsen, R. M. Wentzcovitch, Electronic spin transition of iron in Earth’s lower
mantle, Eos, Transactions American Geophysical
Union
(2007)
online
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, Composition controlled
spin polarization in Co1-xFexS2 alloys, Journal of Physics: Condensed Matter
(2007)
online
R. Wentzcovitch, T. Tsuchiya, J. Tsuchiya, K. Umemoto, Thermodynamic Properties and Stability Field of MgSiO3
Post‐Perovskite, Post‐Perovskite: The Last Mantle
Phase Transition, Volume 174
(2007)
online
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, Virtual laboratory for planetary materials: System service
architecture overview, Physics of the Earth and
Planetary Interiors
(2007)
online
K. Umemoto and R. M. Wentzcovitch, Potential
ultrahigh pressure polymorphs of ABX3-type compounds, PHYSICAL REVIEW B
(2006)
online
R.M. Wentzcovitch, T. Tsuchiya, J. Tsuchiya,, MgSiO3 postperovskite at D″ conditions, PNAS
(2006)
online
K. Umemoto, R. M. Wentzcovitch, and P. B. Allen, Dissociation of MgSiO3 in the Cores of Gas Giants and
Terrestrial Exoplanets, Science
(2006)
online
T. Tsuchiya, R.M. Wentzcovitch, C. R. S. da Silva, S. de Gironcoli, Spin Transition in Magnesiowüstite in Earth’s Lower
Mantle, PHYSICAL REVIEW LETTERS
(2006)
online
R. Caracas and R. M. Wentzcovitch, Theoretical
determination of the structures of CaSiO3 perovskites, Acta Crystallographica Section B (STRUCTURAL SCIENCE)
(2006)
online
L. Li, D. Weidner, J. Brodholt, D. Alfve’, G. D. Price, R. Caracas, and R. M.
Wentzcovitch, Elasticity of CaSiO3
perovskite at high pressure and high temperature,
Physics of the Earth and Planetary Interiors
(2006)
online
L. Li, D. Weidner, J. Brodholt, D. Alfve’, G. D. Price, and R. M. Wentzcovitch,
Phase stability of CaSiO3 perovskite at high
pressure and temperature: Insights from ab initio molecular dynamics, Physics of the Earth and Planetary Interiors
(2006)
online
Y. Yu and R.M. Wentzcovitch, Vibrational and
thermodynamic properties of Ringwoodite, Journal of
Geophysical Research: Solid Earth
(2006)
online
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, Composition
controlled spin polarization in Co1-xFexS2: Electronic,
magnetic, and thermodynamic properties, PHYSICAL
REVIEW B
(2006)
online
K. Umemoto, R. M. Wentzcovitch, J. Parise, and D. Weidner, NaMgF3: A low‐pressure analog of
MgSiO2, Geophysical Research
Letters
(2006)
online
K. Umemoto, R. M. Wentzcovitch, L. Wang, and C. Leighton, Electronic structure of
Co1-xFexS2,
Physica Status Solidi (b)
(2006)
online
J. R. Chelikowsky, T. Kaxiras, and R. M. Wentzcovitch, Theory of spintronic materials, Physica Status Solidi (b)
(2006)
online
T. Tsuchiya, R. M. Wentzcovitch, C. R. S. da Silva, S. de Gironcoli, and J.
Tsuchiya, Pressure induced high spin to low spin
transition in magnesiowüstite, Physica Status
Solidi (b)
(2006)
online
T. Lay, D. Heinz, M. Ishii, S.-H. Shim, J. Tsuchiya, T. Tsuchiya, R. Wentzcovitch, and D.
Yuen, Multidisciplinary impact of the deep mantle
phase transition in perovskite structure,
EoS
(2005)
online
K. Umemoto and R. M. Wentzcovitch, Low ↔ High
Density Transformations in H2O-ice,
Chemical Physics Letters
(2005)
online
K. Umemoto and R. M. Wentzcovitch, Theoretical
study of the isostructural transformation in ice VIII, PHYSICAL REVIEW B
(2005)
online
R. Caracas, R. M. Wentzcovitch, G. D. Price, and J. Brodholt, CaSiO3 perovskite at lower mantle
pressures, Geophysical Research Letters
(2005)
online
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, Co1-xFexS2: A Tunable Source of
Highly Spin-Polarized Electrons, PHYSICAL REVIEW
LETTERS
(2005)
online
J. Tsuchiya, T. Tsuchiya, and R. M. Wentzcovitch, Vibrational and thermodynamic properties of MgSiOS3
post-perovskite, Journal of Geophysical Research:
Solid Earth
()
online
J. Tsuchiya, T. Tsuchiya, R.M. Wentzcovitch, Transition from Rh2O3(II) to
CaIrO3-type structure and the high-pressure-temperature phase diagram of
alumina, PHYSICAL REVIEW B
(2005)
online
T. Tsuchiya, J. Tsuchiya, R. M. Wentzcovitch, Post-perovskite MgSiO3 investigated by first
principles, Superplumes: Beyond Plate
Tectonics
(2005)
online
R. M. Wentzcovitch, B. B. Karki, M. Cococcioni, and S. de Gironcoli, Thermoelastic properties of of MgSiO3 perovskite:
insights on the nature of the Earth’s lower mantle,
PHYSICAL REVIEW LETTERS
(2004)
online
K. Umemoto, R. M. Wentzcovitch, S. Baroni, and S. de Gironcoli, Anomalous pressure-induced transition(s) in ice XI, PHYSICAL REVIEW LETTERS
(2004)
online
K. Umemoto and R. M. Wentzcovitch, Amorphization
in quenched ice VIII: A first-principles study,
PHYSICAL REVIEW B
(2004)
online
R. M. Wentzcovitch, L. Stixrude, B. B. Karki, and B. Kiefer, Akimotoite to perovskite phase transition in
MgSiO3, Geophysical Research
Letters
(2004)
online
T. Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch, Phase Transition in MgSiO3-perovskite in the Earth’s
Lower Mantle, Earth and Planetary Science
Letters
(2004)
online
T. Tsuchiya, J. Tsuchiya, K. Umemoto, and R. M. Wentzcovitch, Elasticity of MgSiO3-post-perovskite, Geophysical Research Letters
(2004)
online
R. Caracas and R. M. Wentzcovitch, Equation of
state and elasticity of FeSi, Geophysical Research
Letters
(2004)
online
B. B. Karki and R. M. Wentzcovitch, Vibrational
and quasiharmonic thermal properties of CaO,
PHYSICAL REVIEW B
(2003)
online
A. Yu. Dobin, K. R. Nikolaev, I. N. Krivorotov, R. M. Wentzcovitch, E. D. Dahlberg, and A.
M. Goldman, Electronic and crystal structure of
fully strained LaNiO3 films, PHYSICAL
REVIEW B
(2003)
online
B. B. Karki and R. M. Wentzcovitch, First-principles lattice dynamics and thermoelasticity of
MgSiO3 ilmenite at high pressure,
Journal of Geophysical Research: Solid Eart
(2002)
online
B. Kiefer, L. Stixrude, and R. M. Wentzcovitch, Elasticity of (Mg,Fe)SiO3-perovskite at lower mantle
conditions, Geophysical Research Letters
(2002)
online
W. Duan, B. B. Karki, R. M. Wentzcovitch, and B. L. Gu, Ab initio study of MgSiO3 low-clinoenstatite at high
pressure, American Mineralogist
(2001)
online
A. Dobin and R. M. Wentzcovitch, First principles
description of the paramagnetic insulating state of chromia, Journal of Applied Physics
(2001)
online
B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, First principles thermoelasticity of MgSiO3
perovskite: consequences for the inferred properties of the lower mantle, Geophysical Research Letters
(2001)
online
B. B. Karki, L. Stixrude, and R. M. Wentzcovitch, High-pressure elastic properties of major materials of Earth's
mantle from first principles, Reviews of
Geophysics
(2001)
online
I. N. Krivorotov, K.R. Nikolaev, A. Dobin, R. M. Wentzcovitch, A. Goldman, and D.
Dahlberg, Temperature dependence of exchange bias in
La1/3Ca2/3MnO3 and La2/3
Ca1/3MnO3 heterostructures,,
Journal of Applied Physics
(2001)
online
C. R. S. da Silva, R. M. Wentzcovitch, A. Patel, G. D. Price, and S. I Karato,
The composition and geotherm of the lower mantle: constraints
from the elasticity of silicate perovskite, Physics
of the Earth and Planetary Interiors
(2000)
online
B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, High-pressure lattice dynamics and thermoelasticity of
MgO, PHYSICAL REVIEW B
(2000)
online
B. B. Karki, W. Duan, C. R. S. da Silva, and R. M. Wentzcovitch, Ab initio study of MgSiO3 ilmenite at high
pressures, American Mineralogist
(2000)
online
D. W. Dean, R. M. Wentzcovitch, N. Keskar, J. R. Chelikowsky, and N. Binggeli,
Pressure-induced amorphization in crystalline silica: Soft
phonon modes and shear instabilities in coesite,
PHYSICAL REVIEW B
(2000)
online
A. Dobin, W. Duan, and R. M. Wentzcovitch, Magnetostructural effects and phase transition in
Cr2O3 under pressure,
PHYSICAL REVIEW B
(2000)
online
B. B. Karki, R. M. Wentzcovitch, S. de Gironcoli, and S. Baroni, Ab initio lattice dynamics of MgSiO3
perovskite, PHYSICAL REVIEW B
(2000)
online
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,
Oscillatory Exchange Coupling and Positive Magnetoresistance in
Epitaxial Oxide Heterostructures, PHYSICAL REVIEW
LETTERS
(2000)
online
B. Kiefer, L. P. Stixrude, and R. M. Wentzcovitch, Normal and inverse ringwoodite at high pressures, American Mineralogist
(1999)
online
C. R. S. da Silva, B. B. Karki, L. Stixrude, and R. M. Wentzcovitch, Ab initio study of the elastic behavior of MgSiO3 ilmenite at
high pressure, Geophysical Research Letters
(1999)
online
W. Duan, R. M. Wentzcovitch, and J. R. Chelikowsky, First-principles search for high-pressure phases of
GaAsO4, PHYSICAL REVIEW B
(1999)
online
W. Duan, B. B. Karki, and R. M. Wentzcovitch, High
pressure elasticity of alumina studied by first principles, American Mineralogist
(1999)
online
B. B. Karki, R. M. Wentzcovitch. S. de Gironcoli, and S. Baroni, First principles determination elastic anisotropy and wave
velocities of MgO at lower mantle conditions,
Science
(1999)
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,
Science
(2000)
online
R. M. Wentzcovitch, C. R. S. da Silva, J. R. Chelikowsky, and N. Binggeli, New phase and pressure induced amorphization in
silica, PHYSICAL REVIEW LETTERS
(1998)
online
K. T. Thomson, R. M. Wentzcovitch, A. McCormick, and H. T. Davis, First principles study of sodalite: a new view on an old
system, Chemical Physics Letters
(1998)
online
W. Duan, R. M. Wentzcovitch, and K. T. Thomson, First-principles study of high-pressure alumina
polymorphs, Phys. Rev. B
(1998)
online
K. T. Thomson and R. M. Wentzcovitch, A density
functional study of the electronic structure of sodalite, J. Chem. Phys
(1998)
online
R. M. Wentzcovitch, B. B. Karki, S. I. Karato, and C. R. S. da Silva, High pressure elastic anisotropy of MgSiO3-perovskite
and geophysical implications, Earth and Planetary
Science Letters
(1998)
online
W. Duan, G. Paiva, R. M. Wentzcovitch, and A. Fazzio, Optical transitions in ruby across the corundum to
Rh2O3 phase transformation,
PHYSICAL REVIEW LETTERS
(1998)
online
R. M. Wentzcovitch and L. P. Stixrude, Crystal
chemistry of forsterite: a first principles study,
American Mineralogist
(1997)
online
C. R. S. da Silva and R. M. Wentzcovitch, First
principles investigation of the A7 to simple cubic transformation in As, Computational Materials Science
(1997)
online
C. R. S. da Silva, L. P. Stixrude, and R. M. Wentzcovitch, Elastic constants and anisotropy of forsterite at high
pressure, Geophysical Research Letters
(1997)
online
B. Kiefer, L. Stixrude, and R. M. Wentzcovitch, Elastic constants and anisotropy of Mg2SiO4
spinal at high pressure, Geophysical Research
Letters
(1997)
online
R. M. Wentzcovitch and G. D. Price, High pressure
studies of mantle minerals by _ab initio_ variable cell shape molecular dynamics, Molecular Engineering
(2016)
online
K. Thomson, R. M. Wentzcovitch, and M. S. T. Bukowinski, Polymorphs of alumina predicted by first principles: putting
pressure on the ruby pressure scale, Science
(1996)
online
C. Leung, M. Weinert, P. B Allen, and R. M. Wentzcovitch, First principles study of titanium oxides, PHYSICAL REVIEW B
(1996)
online
R. M. Wentzcovitch, N. Ross, and G. D. Price, _Ab
initio_ investigation of MgSiO3 and CaSiO3 perovskites at lower mantle
pressures, Physics of the Earth and Planetary
Interiors
(1995)
online
R. M. Wentzcovitch, D. A. Hugh Jones, R. J. Angel, and G. D. Price, _Ab initio_ study of MgSiO3 C2/c
enstatite, Physics and Chemistry of Minerals
(1995)
online
R. M. Wentzcovitch, First principles molecular
dynamics with variable cell shape, Quantum Theory
of Real Materials, ed. by J. R. Chelikowsky and S. G. Louie, Kluwer Acad.
(1996)
online
R. M. Wentzcovitch, W. Schulz, and P. B. Allen, VO2: Peierls or Mott Hubbard? A view from band
theory, PHYSICAL REVIEW LETTERS
(1994)
online
N. Binggeli, J. R. Chelikowsky, and R. M. Wentzcovitch, Simulating the pressure induced amorphization in $\alpha$
quartz, PHYSICAL REVIEW B
(1994)
online
G. Loupias, R. M. Wentzcovitch, L. Bellaiche, J. Muscovici, and S. Rabii, Investigation of electronic distribution in hexagonal BN by
Compton scattering, PHYSICAL REVIEW B
(1994)
online
R. M. Wentzcovitch, The hcp to bcc pressure
induced transition in Mg simulated by _ab initio_ molecular dynamics, PHYSICAL REVIEW B
(1994)
online
A. Y. Liu and R. M. Wentzcovitch, Stability of
carbon nitride solids, PHYSICAL REVIEW B
(1994)
online
N. Keskar, J. R. Chelikowsky, and R. M. Wentzcovitch, Mechanical instabilities in AIPO4, PHYSICAL REVIEW B
(1994)
online
R. M. Wentzcovitch, W. Schulz, and P. B. Allen, Reply to T. M. Rice, H. Launois, and J. P. Pouget's comment on:
VO2: Peierls or Mott Hubbard? A view from band theory, PHYSICAL REVIEW LETTERS
(1994)
online
J. D. Althof, P. B. Allen, R. M. Wentzcovitch, and J. A. Moriarty, Phase diagram and thermodynamic properties of solid magnesium in
the quasi harmonic approximation, PHYSICAL REVIEW
B
(1993)
online
P. B. Allen, R. M. Wentzcovitch, W. W. Schulz, and J. C. Canfield, Resistivity of the high temperature phase of
VO2, PHYSICAL REVIEW B
(1993)
online
W. W. Schulz and R. M. Wentzcovitch, Electronic
structure and bonding in Nb3O3, PHYSICAL REVIEW B
(1993)
online
R. M. Wentzcovitch, J. L. Martins, and G. D. Price, _Ab initio_ molecular dynamics with variable cell shape:
application to MgSiO3, PHYSICAL REVIEW
LETTERS
(1993)
online
J. B. Hannon, E. W. Plummer, R. M. Wentzcovitch, and P. K. Lam, The (1×3) missing row surface reconstruction of Be
(1120), Surface Science
(1992)
online
R. M. Wentzcovitch, J. L. Martins, and P. B. Allen, Energy vs. free energy conservation in first principles molecular
dynamics, PHYSICAL REVIEW B
(1992)
online
W. W. Schulz, L. Forro, C. Kendziora, R. M. Wentzcovitch, D. Mandrus, L. Miliali, and P.
B. Allen, Band structure and electronic transport of
NbO, PHYSICAL REVIEW B
(1992)
online
J. H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, Electron phonon interactions in the high temperature
superconductors, PHYSICAL REVIEW B
(1991)
online
R. M. Wentzcovitch, Invariant molecular dynamics
approach to structural phase transitions, PHYSICAL
REVIEW B
(1991)
online
R. M. Wentzcovitch and J. L. Martins, First
principles molecular dynamics of Li: Test of a new algorithm, Solid State Communications
(1991)
online
D. A. Fischer, R. M. Wentzcovitch, R. G. Carr, A. Continenza, and A. J. Freeman,
Graphitic interlayer states: a carbon K edge NEXAFS
study, PHYSICAL REVIEW B
(1991)
online
R. M. Wentzcovitch and P. K. Lam, hcp to fcc
transformation: a first principles investigation,
PHYSICAL REVIEW B
(1991)
online
R. M. Wentzcovitch and H. Krakauer, On the
martensitic transformation of Ca, PHYSICAL REVIEW
B
(1990)
online
P. K. Lam, R. M. Wentzcovitch, and M. L. Cohen, High density phases of boron nitride in _Synthesis and Properties
of Boron Nitride_, Materials Science Forum, ed. by
J. Pouch and S. A. Alterovitz, Trans Tech Publications, Aedermannsdorg, Switzerland
(1990)
online
A. Liu, R. M. Wentzcovitch, and M. L. Cohen, Atomic arrangement and electronic structure of
BC2N, PHYSICAL REVIEW B
(1989)
online
E. Knittel, R. M. Wentzcovitch, R. Jeanloz, and M. L. Cohen, Experimental and theoretical equations of state of cubic boron
nitride, Nature
(1989)
online
J. H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, Electron phonon interactions in copper oxides: implications for
the resistivity, PHYSICAL REVIEW B
(1989)
online
A. Continenza, R. M. Wentzcovitch, and A. J. Freeman, Theoretical investigation of graphitic BeO, PHYSICAL REVIEW B
(1990)
online
J. H. Kim, K. Levin, R. M. Wentzcovitch, and A. Auerbach, Electron-phonon interactions in copper-oxides, Physica C: Superconductivity and its Applications
(1989)
online
R. M. Wentzcovitch and M. L. Cohen, Theoretical
model for hcp to bcc transition in Mg, PHYSICAL
REVIEW B
(1988)
online
D. Tomanek, R. M. Wentzcovitch, S. G. Louie, and M. L. Cohen, Calculation of the electronic and structural properties of
BC3, PHYSICAL REVIEW B
(1988)
online
R. M. Wentzcovitch, S. Fahy, S. G. Louie, and M. L. Cohen, _Ab initio_ study of the 'graphite to diamond'-like transitions
in BN, PHYSICAL REVIEW B
(1988)
online
R. M. Wentzcovitch, M. L. Cohen, S. G. Louie, and D. Tomanek, σ states contribution to the conductivity of
BC3, Solid State Communications
(1988)
online
A. Liu, R. M. Wentzcovitch, and M. L. Cohen,, Electronic and structural properties of WC, PHYSICAL REVIEW B
(1988)
online
R. M. Wentzcovitch, M. L. Cohen, and S. G. Louie, Comparative study of the density of states of graphite and
BC3, Physics Letters A
(1988)
online
R.M. Wentzcovitch, M. Cardona, M.L. Cohen, and N. Christensen, X1 and X3 states of electrons and phonons
in zincblende semiconductors, Solid State
Communications
(1988)
online
R. M. Wentzcovitch, M. L. Cohen, and P. K. Lam, Theoretical study of BN, BP and BAs at high pressures, PHYSICAL REVIEW B
(1987)
online
R. M. Wentzcovitch, S. L. Richardson, and M. L. Cohen, Electronic charge densities at valence and conduction band edges
in ZnSe and CdTe, Physics Letters A
(1986)
online
R. M. Wentzcovitch, K. J. Chang, and M. L. Cohen, Electronic and structural properties of BN and BP, PHYSICAL REVIEW B
(1986)
online
R. M. Wentzcovitch and M. L. Cohen, Theory of
electronic and structural properties of BAs,
Journal of Physics C: Solid State Physics
(1986)
online
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