List of works - Razvan Caracas

A database of incommensurate phases

ABINIT: First-principles approach to material and nanosystem properties

article by Xavier Gonze et al published December 2009 in Computer Physics Communications

Ab Initio Lattice Dynamics and Thermodynamical Properties

Ab initio study of incommensurately modulated crystals

Ab initiodetermination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2

scientific article published on 29 September 2001

Advances in experimental and theoretical isotope geochemistry

scholarly article

Anharmonicity of graphite from UV Raman spectroscopy to 2700K

scholarly article in Carbon, vol. 54, April 2013

Bonding and structural changes in siderite at high pressure

scholarly article in American Mineralogist, vol. 97 no. 8-9, August 2012

CaSiO3 perovskite at lower mantle pressures

scholarly article

Carbon sequestration during core formation implied by complex carbon polymerization

scientific article published in Nature Communications

Compressional pathways of α-cristobalite, structure of cristobalite X-I, and towards the understanding of seifertite formation

scientific article published on 7 June 2017

Corrigendum to “Raman spectroscopy investigation of alpha boron at elevated pressures and temperatures” [Solid State Commun. 154 (2013) 34–39]

scholarly article published in Solid State Communications

Creep of phyllosilicates at the onset of plate tectonics

article

Crystal Structures of Core Materials

scientific article

D/H isotopic fractionation between brucite Mg(OH)2 and water from first-principles vibrational modeling

scholarly article

Diamond as a high pressure gauge up to 2.7 Mbar

Dynamical Instabilities of Ice X

scientific article published in Physical Review Letters

Effect of chemistry on the compressibility of silicate perovskite in the lower mantle

scientific article

Effect of chemistry on the stability and elasticity of the perovskite and post-perovskite phases in the MgSiO3-FeSiO3-Al2O3system and implications for the lowermost mantle

scholarly article

Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

Elasticity and dislocations in ice X under pressure

Elasticity and lattice dynamics of enstatite at high pressure

Elasticity of (K,Na)AlSi3O8 hollandite from lattice dynamics calculations

article

Elasticity of AlFeO3and FeAlO3perovskite and post-perovskite from first-principles calculations

scholarly article

Elasticity of CaSiO3 perovskite at high pressure and high temperature

Equation of state and elasticity of FeSi

scholarly article

Equation of state and phase diagram of Fe–16Si alloy as a candidate component of Earth's core

scientific article

Equations of state in the Fe-FeSi system at high pressures and temperatures

scientific article

Ferroelectricity in high-density H2O ice.

scientific article published on April 2015

Ferrous iron in post-perovskite from first-principles calculations

scientific article

First principles determination of the phase boundaries of high-pressure polymorphs of silica

scholarly article

First-principle studies of the lattice dynamics of crystals, and related properties

First-principle study of materials involved in incommensurate transitions

First-principles computation of material properties: the ABINIT software project

scientific article (publication date: November 2002)

First-principles determination of the dynamical properties ofPb2MgTeO6

scholarly article in Physical Review B, vol. 71 no. 5, February 2005

First-principles study of high-temperature phases ofK2SeO4

scholarly article in Physical Review B, vol. 74 no. 19, November 2006

First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

article published in 2005

Hexagonal Na0.41[Na0.125Mg0.79Al0.085]2[Al0.79Si0.21]6O12 (NAL phase): Crystal structure refinement and elasticity

scholarly article in American Mineralogist, vol. 99 no. 8-9, August 2014

High-pressure behavior of α-boron studied on single crystals by X-ray diffraction, Raman and IR spectroscopy

High-pressure compressibility and vibrational properties of (Ca,Mn)CO3

article

High-pressure ferroelastic phase transition in aluminosilicate hollandite

article

High-pressure isosymmetrical phase transition in calaverite

Hydrogen mobility in transition zone silicates

article

Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy

scholarly article in American Mineralogist, vol. 99 no. 7, July 2014

Influence of NaCl on ice VI and ice VII melting curves up to 6GPa, implications for large icy moons

scientific article

Iron-rich silicates in the Earth's D'' layer

scientific article

Is the spin transition in Fe2+-bearing perovskite visible in seismology?

scholarly article

New structures of dense nitrogen: Pathways to the polymeric phase

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

Post-perovskite phase in selected sesquioxides from density-functional calculations

scholarly article in Physical Review B, vol. 76 no. 18, November 2007

Prediction of a new phase transition in Al2O3at high pressures

scholarly article

Prediction of polar ordered oxynitride perovskites

Pressure-Induced Coordination Changes in a Pyrolitic Silicate Melt From Ab Initio Molecular Dynamics Simulations

scientific article published on 29 November 2019

Pressure-dependent isotopic composition of iron alloys

scientific article

Pressure-induced isostructural phase transformation inγ-B28

article

Pressure-induced phase transitions in coesite

scientific article published in April 2014

Proton dynamics and the phase diagram of dense water ice

article

Raman spectra and lattice dynamics of cubic gauche nitrogen

article

Raman spectroscopic properties and Raman identification of CaS-MgS-MnS-FeS-Cr2FeS4sulfides in meteorites and reduced sulfur-rich systems

scholarly article

Raman spectroscopy investigation of alpha boron at elevated pressures and temperatures

article published in 2013

Reconciling magma-ocean crystallization models with the present-day structure of the Earth's mantle

scientific article

Salt partitioning between water and high-pressure ices. Implication for the dynamics and habitability of icy moons and water-rich planetary bodies

scholarly article

Serpentines, talc, chlorites, and their high-pressure phase transitions: a Raman spectroscopic study

Spin and structural transitions in AlFeO3 and FeAlO3 perovskite and post-perovskite

Stability and spectroscopy of Mg sulfate minerals: Role of hydration on sulfur isotope partitioning

scholarly article in American Mineralogist, vol. 99 no. 7, July 2014

Stability of high-temperature salty ice suggests electrolyte permeability in water-rich exoplanet icy mantles

Stability of phase H in the MgSiO 4 H 2 –AlOOH–SiO 2 system

Structural, electronic, and dynamical properties of calaveriteAuTe2under pressure

scholarly article in Physical Review B, vol. 69 no. 14, April 2004

Superionic-Superionic Phase Transitions in Body-Centered CubicH2OIce

scientific article published in Physical Review Letters

Synchrotron infrared spectroscopy of the pressure-induced insulator-metal transitions in glassyAs2S3andAs2Se3

scholarly article in Physical Review B, vol. 77 no. 16, April 2008

The Critical Point and the Supercritical State of Alkali Feldspars: Implications for the Behavior of the Crust During Impacts

scientific article published on 15 September 2020

The WURM project--a freely available web-based repository of computed physical data for minerals

scholarly article in American Mineralogist, vol. 96 no. 2-3, February 2011

The effect of a small amount of hydrogen in the atmosphere of ultrahot magma-ocean planets: Atmospheric composition and escape

scientific article published in June 2023

The high conductivity of iron and thermal evolution of the Earth’s core

scholarly article by Hitoshi Gomi et al published November 2013 in Physics of the Earth and Planetary Interiors

The influence of carbon on the seismic properties of solid iron

scholarly article

The influence of hydrogen on the seismic properties of solid iron

scholarly article

Theoretical determination of the Raman spectra of MgSiO3perovskite and post-perovskite at high pressure

scholarly article

List of works by Razvan Caracas

A database of incommensurate phases

ABINIT: First-principles approach to material and nanosystem properties

Ab Initio Lattice Dynamics and Thermodynamical Properties

Ab initio study of incommensurately modulated crystals

Ab initiodetermination of the valence electron distribution in the average structure of the incommensurately modulated calaverite AuTe2

Advances in experimental and theoretical isotope geochemistry

Anharmonicity of graphite from UV Raman spectroscopy to 2700K

Bonding and structural changes in siderite at high pressure

CaSiO3 perovskite at lower mantle pressures

Carbon sequestration during core formation implied by complex carbon polymerization

Compressional pathways of α-cristobalite, structure of cristobalite X-I, and towards the understanding of seifertite formation

Corrigendum to “Raman spectroscopy investigation of alpha boron at elevated pressures and temperatures” [Solid State Commun. 154 (2013) 34–39]

Creep of phyllosilicates at the onset of plate tectonics

Crystal Structures of Core Materials

D/H isotopic fractionation between brucite Mg(OH)2 and water from first-principles vibrational modeling

Diamond as a high pressure gauge up to 2.7 Mbar

Dynamical Instabilities of Ice X

Effect of chemistry on the compressibility of silicate perovskite in the lower mantle

Effect of chemistry on the stability and elasticity of the perovskite and post-perovskite phases in the MgSiO3-FeSiO3-Al2O3system and implications for the lowermost mantle

Elasticity and Raman and infrared spectra of MgAl2O4 spinel from density functional perturbation theory

Elasticity and dislocations in ice X under pressure

Elasticity and lattice dynamics of enstatite at high pressure

Elasticity of (K,Na)AlSi3O8 hollandite from lattice dynamics calculations

Elasticity of AlFeO3and FeAlO3perovskite and post-perovskite from first-principles calculations

Elasticity of CaSiO3 perovskite at high pressure and high temperature

Equation of state and elasticity of FeSi

Equation of state and phase diagram of Fe–16Si alloy as a candidate component of Earth's core

Equations of state in the Fe-FeSi system at high pressures and temperatures

Ferroelectricity in high-density H2O ice.

Ferrous iron in post-perovskite from first-principles calculations

First principles determination of the phase boundaries of high-pressure polymorphs of silica

First-principle studies of the lattice dynamics of crystals, and related properties

First-principle study of materials involved in incommensurate transitions

First-principles computation of material properties: the ABINIT software project

First-principles determination of the dynamical properties ofPb2MgTeO6

First-principles study of high-temperature phases ofK2SeO4

First-principles study of the electronic properties of A2B3 minerals, with A=Bi,Sb and B=S,Se

Hexagonal Na0.41[Na0.125Mg0.79Al0.085]2[Al0.79Si0.21]6O12 (NAL phase): Crystal structure refinement and elasticity

High-pressure behavior of α-boron studied on single crystals by X-ray diffraction, Raman and IR spectroscopy

High-pressure compressibility and vibrational properties of (Ca,Mn)CO3

High-pressure ferroelastic phase transition in aluminosilicate hollandite

High-pressure isosymmetrical phase transition in calaverite

Hydrogen mobility in transition zone silicates

Identifying the spin transition in Fe2+-rich MgSiO3 perovskite from X-ray diffraction and vibrational spectroscopy

Influence of NaCl on ice VI and ice VII melting curves up to 6GPa, implications for large icy moons

Iron-rich silicates in the Earth's D'' layer

Is the spin transition in Fe2+-bearing perovskite visible in seismology?

New structures of dense nitrogen: Pathways to the polymeric phase

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

Post-perovskite phase in selected sesquioxides from density-functional calculations

Prediction of a new phase transition in Al2O3at high pressures

Prediction of polar ordered oxynitride perovskites

Pressure-Induced Coordination Changes in a Pyrolitic Silicate Melt From Ab Initio Molecular Dynamics Simulations

Pressure-dependent isotopic composition of iron alloys

Pressure-induced isostructural phase transformation inγ-B28

Pressure-induced phase transitions in coesite

Proton dynamics and the phase diagram of dense water ice

Raman spectra and lattice dynamics of cubic gauche nitrogen

Raman spectroscopic properties and Raman identification of CaS-MgS-MnS-FeS-Cr2FeS4sulfides in meteorites and reduced sulfur-rich systems

Raman spectroscopy investigation of alpha boron at elevated pressures and temperatures

Reconciling magma-ocean crystallization models with the present-day structure of the Earth's mantle

Salt partitioning between water and high-pressure ices. Implication for the dynamics and habitability of icy moons and water-rich planetary bodies

Serpentines, talc, chlorites, and their high-pressure phase transitions: a Raman spectroscopic study

Spin and structural transitions in AlFeO3 and FeAlO3 perovskite and post-perovskite

Stability and spectroscopy of Mg sulfate minerals: Role of hydration on sulfur isotope partitioning

Stability of high-temperature salty ice suggests electrolyte permeability in water-rich exoplanet icy mantles

Stability of phase H in the MgSiO 4 H 2 –AlOOH–SiO 2 system

Structural, electronic, and dynamical properties of calaveriteAuTe2under pressure

Superionic-Superionic Phase Transitions in Body-Centered CubicH2OIce

Synchrotron infrared spectroscopy of the pressure-induced insulator-metal transitions in glassyAs2S3andAs2Se3

The Critical Point and the Supercritical State of Alkali Feldspars: Implications for the Behavior of the Crust During Impacts

The WURM project--a freely available web-based repository of computed physical data for minerals

The effect of a small amount of hydrogen in the atmosphere of ultrahot magma-ocean planets: Atmospheric composition and escape

The high conductivity of iron and thermal evolution of the Earth’s core

The influence of carbon on the seismic properties of solid iron

The influence of hydrogen on the seismic properties of solid iron

Theoretical determination of the Raman spectra of MgSiO3perovskite and post-perovskite at high pressure

Theoretical determination of the Raman spectra of single-crystal forsterite (Mg2SiO4)

Theoretical determination of the structures of CaSiO3 perovskites