Thermoelasticity of Fe2+ -bearing bridgmanite

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

(2014) R. Caracas et al.   AMERICAN MINERALOGIST

Elastic properties of stishovite and the CaCl 2 -type silica at the mantle temperature and pressure: An ab initio investigation

(2014) Rui Yang et al.   EARTH AND PLANETARY SCIENCE LETTERS

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

(2014) Han Hsu et al.   PHYSICAL REVIEW B

Spin crossover in ferropericlase and velocity heterogeneities in the lower mantle

(2014) Z. Wu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Disproportionation of (Mg,Fe)SiO3 perovskite in Earth's deep lower mantle

(2014) L. Zhang et al.   SCIENCE

Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the deep Earth

(2013) Zhigang Zhang et al.   EARTH AND PLANETARY SCIENCE LETTERS

Thermal elasticity of (Fex,Mg1−x)2SiO4olivine and wadsleyite

(2013) M. Núñez-Valdez et al.   GEOPHYSICAL RESEARCH LETTERS

Iron spin state in silicate perovskite at conditions of the Earth's deep interior

(2013) Catherine McCammon et al.   HIGH PRESSURE RESEARCH

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electronic spin state of Fe,Al-containing MgSiO3 perovskite at lower mantle conditions

(2013) I. Kupenko et al.   LITHOS

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

(2013) Zhongqing Wu et al.   PHYSICAL REVIEW LETTERS

Effect of iron oxidation state on the electrical conductivity of the Earth’s lower mantle

(2013) V. Potapkin et al.   Nature Communications

Electronic spin states of ferric and ferrous iron in the lower-mantle silicate perovskite

(2012) J.-F. Lin et al.   AMERICAN MINERALOGIST

Elasticity of diamond at high pressures and temperatures

(2012) Maribel Núñez Valdez et al.   APPLIED PHYSICS LETTERS

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

(2012) Tiziana Boffa Ballaran et al.   EARTH AND PLANETARY SCIENCE LETTERS

Thermoelastic properties of ringwoodite (Fex,Mg1−x)2SiO4: Its relationship to the 520km seismic discontinuity

(2012) Maribel Núñez Valdez et al.   EARTH AND PLANETARY SCIENCE LETTERS

Effects of Fe-enrichment on the equation of state and stability of (Mg,Fe)SiO3 perovskite

(2012) Susannah M. Dorfman et al.   EARTH AND PLANETARY SCIENCE LETTERS

Acoustic velocities of pure and iron-bearing magnesium silicate perovskite measured to 25 GPa and 1200 K

(2012) Julien Chantel et al.   GEOPHYSICAL RESEARCH LETTERS

A perovskitic lower mantle inferred from high-pressure, high-temperature sound velocity data

(2012) Motohiko Murakami et al.   NATURE

Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory

(2011) A. Floris et al.   PHYSICAL REVIEW B

Quasiharmonic thermal elasticity of crystals: An analytical approach

(2011) Zhongqing Wu et al.   PHYSICAL REVIEW B

Spin-State Crossover and Hyperfine Interactions of Ferric Iron inMgSiO3Perovskite

(2011) Han Hsu et al.   PHYSICAL REVIEW LETTERS

Spin Crossover in Ferropericlase at High Pressure: A Seismologically Transparent Transition?

(2011) D. Antonangeli et al.   SCIENCE

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

(2010) Han Hsu et al.   EARTH AND PLANETARY SCIENCE LETTERS

Extended DFT +U+Vmethod with on-site and inter-site electronic interactions

(2010) Vivaldo Leiria Campo Jr et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory

(2010) R. M. Wentzcovitch et al.   Reviews in Mineralogy & Geochemistry

First Principles Quasiharmonic Thermoelasticity of Mantle Minerals

(2010) R. M. Wentzcovitch et al.   Reviews in Mineralogy & Geochemistry

Mössbauer modeling to interpret the spin state of iron in (Mg,Fe)SiO3perovskite

(2009) Amelia Bengtson et al.   GEOPHYSICAL RESEARCH LETTERS

First-principles study for low-spinLaCoO3with a structurally consistent HubbardU

(2009) Han Hsu et al.   PHYSICAL REVIEW B

Anomalous compressibility of ferropericlase throughout the iron spin cross-over

(2009) R. M. Wentzcovitch et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Elastic Shear Anisotropy of Ferropericlase in Earth's Lower Mantle

(2009) H. Marquardt et al.   SCIENCE

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

(2008) Koichiro Umemoto et al.   EARTH AND PLANETARY SCIENCE LETTERS

Stable intermediate-spin ferrous iron in lower-mantle perovskite

(2008) C. McCammon et al.   Nature Geoscience

Effect of Fe on the equation of state of mantle silicate perovskite over 1Mbar

(2008) S. Lundin et al.   PHYSICS OF THE EARTH AND PLANETARY INTERIORS

Elasticity of (Mg,Fe)O Through the Spin Transition of Iron in the Lower Mantle

(2008) J. C. Crowhurst et al.   SCIENCE

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

(2007) Pedro R.C. da Silveira et al.   COMPUTER PHYSICS COMMUNICATIONS