Publications

Theoretical and Computational Methods in Mineral Physics: Geophysical Applications

Perovskite Materials

High Pressure Materials Research

Fe²⁺ partitioning in Al-free pyrolite: consequences for seismic velocities and heterogeneities

Melting Temperature of Iron Under the Earth’s Inner Core Condition from Deep Machine Learning

Thermodynamic phase boundary between tetragonal and cubic CaSiO₃ perovskite under lower-mantle condition

Ab initio study on the stability and elasticity of brucite

Thermoelastic properties of bridgmanite using Deep Potential Molecular Dynamics

Probing the state of hydrogen in δ-AlOOH at mantle conditions with machine learning potential

Full-waveform tomography reveals iron spin crossover in Earth’s lower mantle

Unveiling the effect of Ni on the formation and structure of Earth’s inner core

Structural prediction of Fe-Mg-O compounds at Super-Earth’s pressures

Structure and dynamics of Fe₉₀Si₃O₇ liquids close to Earth’s liquid core conditions

DeePMD-kit v2: A software package for Deep Potential models

PBE-GGA predicts the B8 B2 phase boundary of FeO under Earth’s core pressures

pgm: a Python package for free-energy calculations within the phonon gas model

The Post-Perovskite Transition in Fe- and Al-Bearing Bridgmanite: Effects on Seismic Observables

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

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

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

3rd order elastic coefficients and stress-dependent elasticity

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

Elastic anisotropy of lizardite at subduction zone conditions

Structure and motifs of iron oxides from 1 to 3 TPa

Deep machine learning potential for atomistic simulation of Fe-Si-O systems under Earth’s outer core conditions

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

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

The phonon quasiparticle method

LDA+U_sc calculation of spin crossover in ferropericlase

Two-step nucleation of the Earth’s inner core

Thermal conductivity of cubic CaSiO₃–perovskite at lower mantle conditions

Unconventional iron-magnesium compounds at tera-Pascal pressures

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

cij: a phyton code for quasiharmonic thermoelasticity

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

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

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

Thermodynamic propertie of cubic CaSiO₃-perfovskite at extreme conditions

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

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

Discriminating lower mantle composition

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

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

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

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

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

Thermoelasticity of Iron‐ and Aluminum‐Bearing MgSiO₃ Postperovskite

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

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

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

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

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

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

Electronic structure of BaSnO₃ investigated by high-energy-resolution electron energy-loss spectroscopy and ab initio calculations

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

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

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

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

Phase transitions in MgSiO₃ post-perovskite in terrestrial exoplanetary mantles

Lattice Thermal Conductivity of MgSiO₃ Perovskite from First Principles

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

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

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

Premelting hcp to bcc Transition in Beryllium

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

Composition versus temperature induced velocity heterogeneities in a pyrolytic lower mantle

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

A new line defect in strained NdTiO₃ perovskite

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

Post-stishovite transition in hydrous aluminous SiO₂

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

Accurate thermoelastic tensor and acoustic velocities of NaCl

Nature of the volume isotope effect in H₂O-ice

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

Atomic and electronic structure of exfoliated black phosphorus

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

Mineralogy of the deep mantle – the post-perovskite phase and its geophysical significance

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

Thermoelasticity of Fe²⁺‐bearing bridgmanite

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

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

Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle

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

First-principles elasticity of monocarboaluminate hydrates

Phonon Quasiparticles and Anharmonic Free Energy in Complex Systems

Adaptive genetic algorithm for crystal structure prediction

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

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

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

Thermal elasticity of (Fe_x,Mg_1-x)₂SiO₄ olivine and wadsleyite

Direct determination of electric current in Born–Oppenheimer molecular dynamics

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

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

Thermoelastic properties of wadsleyite and ringwoodite (Fe_x,Mg_1-x)₂SiO₄: their relationship to the 520 km seismic discontinuity

Elasticity of diamond at high pressures and temperatures

Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

Ferromagnetic insulating state in tensile-strained LaCoO₃ thin films from LDA + U calculations

Spin states and hyperfine interactions of iron incorporated in MgSiO₃ post-perovskite

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

First-principles study of electronic and structural properties of CuO

Influence of iron on the elastic properties of wadsleiyte and ringwoodite

Two-stage dissociation of MgSiO₃ post-perovskite

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

The High Pressure Electronic Spin Transition in Iron: Potential Impacts upon Mantle Mixing

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

Quasiharmonic thermal elasticity of crystals: an analytical approach

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

Thermodynamic properties of MgSiO₃ majorite and phase transitions near 660-km depth in MgSiO₃ and Mg₂SiO₄: a first principles study

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

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

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

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

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

Fundamentals of elasticity of (Mg_(1-x)Fe_x)₂SiO₄-olivine

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

Multi-Mbar phase transitions in minerals

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

First priniciples quasiharmonic thermoelasticity of mantle minerals

Thermodynamic properties and phase relations in mantle minerals investigated by first priniciples quasiharmonic theory

Body-Centered Tetragonal C-4: A Viable sp(3) Carbon Allotrope

Spin states and hyperfine interactions of iron in (Mg,Fe)SiO₃ perovskite under pressure

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

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

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

Anomalous thermodynamic properties in ferropericlase throughout its spin crossover transition

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

An effective semi-empirical ansatz for computing anharmonic free energies

Anomalous compressibility of ferropericlase throughout the iron spin crossover

Quasiharmonic elastic constants corrected for deviatoric thermal stresses

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

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

Lattice dynamics and thermal equation of state of platinum

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

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

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

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

Vibrational properties of δ-AlOOH under pressure

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

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

Vibrational and thermodynamic properties of wadsleyite: A density functional study

Virtual laboratory for planetary materials: System service architecture overview

Vibrational and thermodynamic properties of forsterite

Vibrational and thermodynamic properties of forsterite

First principles investigation of the postspinel transition in Mg₂SiO₄

Electronic spin transition of iron in Earth’s lower mantle

Composition controlled spin polarization in Co_1-xFe_xS₂ alloys

Thermodynamic Properties and Stability Field of MgSiO₃ Post‐Perovskite

Virtual laboratory for planetary materials: System service architecture overview

Potential ultrahigh pressure polymorphs of ABX₃-type compounds

MgSiO₃ postperovskite at D″ conditions

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

Spin Transition in Magnesiowüstite in Earth’s Lower Mantle

Theoretical determination of the structures of CaSiO₃ perovskites

Elasticity of CaSiO₃ perovskite at high pressure and high temperature

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

Vibrational and thermodynamic properties of Ringwoodite

Composition controlled spin polarization in Co_1-xFe_xS₂: Electronic, magnetic, and thermodynamic properties

NaMgF₃: A low‐pressure analog of MgSiO₂

Electronic structure of Co_1-xFe_xS₂

Theory of spintronic materials

Pressure induced high spin to low spin transition in magnesiowüstite

Multidisciplinary impact of the deep mantle phase transition in perovskite structure

Low ↔ High Density Transformations in H₂O-ice

Theoretical study of the isostructural transformation in ice VIII

CaSiO₃ perovskite at lower mantle pressures

Co_1-xFe_xS₂: A Tunable Source of Highly Spin-Polarized Electrons

Vibrational and thermodynamic properties of MgSiOS₃ post-perovskite

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

Post-perovskite MgSiO₃ investigated by first principles

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

Anomalous pressure-induced transition(s) in ice XI

Amorphization in quenched ice VIII: A first-principles study

Akimotoite to perovskite phase transition in MgSiO₃

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

Elasticity of MgSiO₃-post-perovskite

Equation of state and elasticity of FeSi

Vibrational and quasiharmonic thermal properties of CaO

Electronic and crystal structure of fully strained LaNiO₃ films

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

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

Ab initio study of MgSiO₃ low-clinoenstatite at high pressure

First principles description of the paramagnetic insulating state of chromia

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

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

Temperature dependence of exchange bias in La_1/3Ca_2/3MnO₃ and La_2/3 Ca_1/3MnO₃ heterostructures,

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

High-pressure lattice dynamics and thermoelasticity of MgO

Ab initio study of MgSiO₃ ilmenite at high pressures

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

Magnetostructural effects and phase transition in Cr₂O₃ under pressure

Ab initio lattice dynamics of MgSiO₃ perovskite

Oscillatory Exchange Coupling and Positive Magnetoresistance in Epitaxial Oxide Heterostructures

Normal and inverse ringwoodite at high pressures

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

First-principles search for high-pressure phases of GaAsO₄

High pressure elasticity of alumina studied by first principles

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

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

New phase and pressure induced amorphization in silica

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

First-principles study of high-pressure alumina polymorphs

A density functional study of the electronic structure of sodalite

High pressure elastic anisotropy of MgSiO₃-perovskite and geophysical implications

Optical transitions in ruby across the corundum to Rh₂O₃ phase transformation

Crystal chemistry of forsterite: a first principles study

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

Elastic constants and anisotropy of forsterite at high pressure

Elastic constants and anisotropy of Mg₂SiO₄ spinal at high pressure

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

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

First principles study of titanium oxides

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

Ab initio study of MgSiO₃ C₂/c enstatite

First principles molecular dynamics with variable cell shape

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

Simulating the pressure induced amorphization in $\alpha$ quartz

Investigation of electronic distribution in hexagonal BN by Compton scattering

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

Stability of carbon nitride solids

Mechanical instabilities in AIPO₄

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

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

Resistivity of the high temperature phase of VO₂

Electronic structure and bonding in Nb₃O₃

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

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

Energy vs. free energy conservation in first principles molecular dynamics

Band structure and electronic transport of NbO

Electron phonon interactions in the high temperature superconductors

Invariant molecular dynamics approach to structural phase transitions

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

Graphitic interlayer states: a carbon K edge NEXAFS study

hcp to fcc transformation: a first principles investigation

On the martensitic transformation of Ca

High density phases of boron nitride in Synthesis and Properties of Boron Nitride

Atomic arrangement and electronic structure of BC₂N

Experimental and theoretical equations of state of cubic boron nitride

Electron phonon interactions in copper oxides: implications for the resistivity

Theoretical investigation of graphitic BeO

Electron-phonon interactions in copper-oxides

Theoretical model for hcp to bcc transition in Mg

Calculation of the electronic and structural properties of BC₃

Ab initio study of the ‘graphite to diamond’-like transitions in BN

σ states contribution to the conductivity of BC₃

Electronic and structural properties of WC

Comparative study of the density of states of graphite and BC₃

X₁ and X₃ states of electrons and phonons in zincblende semiconductors

Theoretical study of BN, BP and BAs at high pressures

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

Electronic and structural properties of BN and BP

Theory of electronic and structural properties of BAs