List of works - Razvan Caracas

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

scientific article (publication date: November 2002)

ABINIT: First-principles approach to material and nanosystem properties

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

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

scientific article

Creep of phyllosilicates at the onset of plate tectonics

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

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

scientific article

Dynamical Instabilities of Ice X

scientific article published in Physical Review Letters

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

Pressure-dependent isotopic composition of iron alloys

scientific article

Diamond as a high pressure gauge up to 2.7 Mbar

Pressure-induced isostructural phase transformation inγ-B28

article

Elasticity of CaSiO3 perovskite at high pressure and high temperature

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

scholarly article

Anharmonicity of graphite from UV Raman spectroscopy to 2700K

scholarly article in Carbon, vol. 54, April 2013

Superionic-Superionic Phase Transitions in Body-Centered CubicH2OIce

scientific article published in Physical Review Letters

Ferrous iron in post-perovskite from first-principles calculations

scientific article

Prediction of a new phase transition in Al2O3at high pressures

scholarly article

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

scholarly article

CaSiO3 perovskite at lower mantle pressures

scholarly article

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

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

article published in 2005

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

scientific article

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

scholarly article

Bonding and structural changes in siderite at high pressure

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

Pressure-induced phase transitions in coesite

scientific article published in April 2014

Equation of state and elasticity of FeSi

scholarly article

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 influence of hydrogen on the seismic properties of solid iron

scholarly article

Raman spectroscopy investigation of alpha boron at elevated pressures and temperatures

article published in 2013

Elasticity and dislocations in ice X under pressure

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

scientific article published on 7 June 2017

Theoretical determination of the structures of CaSiO3 perovskites

scientific article published on 14 November 2006

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

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

scientific article

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

scholarly article

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

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

Proton dynamics and the phase diagram of dense water ice

article

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

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

scholarly article

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

scientific article published on 29 September 2001

Ferroelectricity in high-density H2O ice.

scientific article published on April 2015

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

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

scientific article

X-Ray Induced Synthesis of 8H Diamond

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

article

High-pressure ferroelastic phase transition in aluminosilicate hollandite

article

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

scientific article

Raman spectra and lattice dynamics of cubic gauche nitrogen

article

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

scholarly article in American Mineralogist, vol. 95 no. 7, June 2010

List of works by Razvan Caracas

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

ABINIT: First-principles approach to material and nanosystem properties

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

Creep of phyllosilicates at the onset of plate tectonics

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

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

Dynamical Instabilities of Ice X

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

Pressure-dependent isotopic composition of iron alloys

Diamond as a high pressure gauge up to 2.7 Mbar

Pressure-induced isostructural phase transformation inγ-B28

Elasticity of CaSiO3 perovskite at high pressure and high temperature

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

Anharmonicity of graphite from UV Raman spectroscopy to 2700K

Superionic-Superionic Phase Transitions in Body-Centered CubicH2OIce

Ferrous iron in post-perovskite from first-principles calculations

Prediction of a new phase transition in Al2O3at high pressures

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

CaSiO3 perovskite at lower mantle pressures

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

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

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

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

Bonding and structural changes in siderite at high pressure

Pressure-induced phase transitions in coesite

Equation of state and elasticity of FeSi

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

The influence of hydrogen on the seismic properties of solid iron

Raman spectroscopy investigation of alpha boron at elevated pressures and temperatures

Elasticity and dislocations in ice X under pressure

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

Theoretical determination of the structures of CaSiO3 perovskites

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

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

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

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

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

Proton dynamics and the phase diagram of dense water ice

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

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

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

Ferroelectricity in high-density H2O ice.

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

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

X-Ray Induced Synthesis of 8H Diamond

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

High-pressure ferroelastic phase transition in aluminosilicate hollandite

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

Raman spectra and lattice dynamics of cubic gauche nitrogen

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