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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…