104 citations · 153 across the 6 of their papers we have counts for
6 papers
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…
First Principles Calculations of Ionic Vibrational Frequencies in PbMg1/3Nb2/3O3
S. A. Prosandeev, E. Cockayne, E. P. Burton
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercel…
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.…
On the average charge of the oxygen vacancy in perovskites necessary for kinetic calculations
S. A. Prosandeev
An analytical result has been obtained for the value of the dynamical charge necessary for calculations of oxygen vacancy kinetics in dielectric perovskite-type crystals. It is sho…
First Principles Studies of KNbO, KTaO and LiTaO Solid Solutions
Serguei Prosandeev, Eric Cockayne, Benjamin Burton
KTaO_3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K_{1-x}, Li_x…