329 citations · 391 across the 4 of their papers we have counts for
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Lattice dynamics and thermodynamics of bcc vanadium at high pressures
Xianwei Sha, R. E. Cohen
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muff…
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…
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…
Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
Narayani Choudhury, Zhigang Wu, E. J. Walter +1
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability…
Evidence of local magnetic order in hcp iron from Raman mode splitting
Gerd Steinle-Neumann, Lars Stixrude, R. E. Cohen +1
Experimental measurements of Raman spectra for hcp iron at high pressure show two modes over a considerable pressure range in contrast to the prediction of one doubly degenerate mo…
Vacancy Formation Energy at High Pressures in Tantalum
Sonali Mukherjee, R. E. Cohen, Oguz Gulseren
We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseu…