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6 papers · 2 filters
Pressure-Induced Structure Transitions in Eu Metal to 92 GPa
W. Bi, Y. Meng, R. S. Kumar +6
Synchrotron x-ray diffraction experiments have been carried out on Eu metal at ambient temperature to pressures as high as 92 GPa (0.92 Mbar). Following the well-known bcc-to-hcp t…
Origin of Pyroelectricity in LiNbO3
Qing Peng, R. E. Cohen
We use molecular dynamics with a first-principles based shell model potential to study pyroelec- tricity in lithium niobate. We find that the primary pyroelectric effect is dominan…
High Pressure Structural Stability of Multiferroic Hexagonal REMnO3
P. Gao, Z. Chen, T. A. Tyson +6
Structural changes in REMnO3 (RE= Y, Ho, Lu) under high pressure were examined by synchrotron x-ray diffraction methods at room temperature. Compression occurs more readily in the…
Pressure-induced phase transition in the electronic structure of palladium nitride
Daniel Åberg, Paul Erhart, Jonathan Crowhurst +3
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite…
Fundamental high pressure calibration from all-electron quantum Monte Carlo calculations
K. P. Esler, R. E. Cohen, B. Militzer +3
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration bas…
Quantum Monte Carlo for minerals at high pressure: Phase stability, equations of state, and elasticity of silica
K. P. Driver, R. E. Cohen, Zhigang Wu +5
Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a pr…