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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…
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…