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5 papers · 2 filters
Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study
Xianwei Sha, R. E. Cohen
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in t…
First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3)
Narayani Choudhury, R. E. Cohen, Eric J. Walter
We report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of th…
A More Accurate Generalized Gradient Approximation for Solids
Zhigang Wu, Ronald E. Cohen
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal s…
Simulations of Dense Atomic Hydrogen in the Wigner Crystal Phase
Burkhard Militzer, Rebekah L. Graham
Path integral Monte Carlo simulations are applied to study dense atomic hydrogen in the regime where the protons form a Wigner crystal. The interaction of the protons with the dege…
Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO
Zhigang Wu, Ronald E. Cohen
We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using fi…