104 citations · 203 across the 7 of their papers we have counts for
7 papers
First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO,
Benjamin P. Burton, Axel van de Walle, Harold T. Stokes
First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system αZrOX (αZr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The c…
Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study
L. Bellaiche, Jorge Iniguez, Eric Cockayne +1
A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generat…
Ferroics: magnetic-compass lattice and optical phonon dispersions of dipolar crystals
Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe +3
We report a simple safe and attractive pedagogic demonstration with magnetic compasses that facilitates an intuitive understanding of the concept that ferromagnetism and ferroelect…
Lattice Dynamics in PMN
S. A. Prosandeev, E. Cockayne, B. P. Burton +5
Lattice dynamics for five ordered PMN supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural i…
First-Principles Computations for KTN
S. Prosandeev, E. Cockayne, B. Burton +1
Solid solutions of KTaO and KNbO (KTN) exhibit unusual dielectric properties at ferroelectric phase transitions, which are usually associated with a Nb instability that…
The Energetics of Li Off-Centering in KLiTaO; First Principles Calculations
S. A. Prosandeev, E. Cockayne, B. P. Burton
KLiTaO (KLT) solid solutions exhibit a variety of interesting physical phenomena related to large displacements of Li-ions from ideal perovskite A-site positions.…