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Search Publications by: Eric J. Cockayne (Fed)

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Displaying 76 - 100 of 126

Lattice Dynamics in PbMg1/3Nb2/3O3

October 1, 2004
Author(s)
S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton, S Kamba, J Petzelt, Yu Yuzyuk, R S. Katiyar, S B. Vakhrushev

Dipole Moment of a Pb-O Vacancy Pair in PbTiO 3

April 1, 2004
Author(s)
Eric J. Cockayne, Benjamin P. Burton
The polarization of a nearest-neighbor (nn) Pb-O vacancy pair in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density functional theory ultrasoft pseudopotential formalism. The dipole moment per divacancy is about 2.228

Energetics of Li Atom Displacements in K1-xLixTa03: First-Principles Calculations

July 1, 2003
Author(s)
S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton
K 1-xLi xTaO 3 (KLT) solid solutions exhibit a variety of interesting physical phenomena related to large local displacements of Li-ions from ideal perovskite A-site positions. First-principles calculations for KLT supercells were used to investigate these

First Principles Studies of KnbO 3 , KtaO 3 and LiTaO 3 Solid Solutions

August 1, 2002
Author(s)
S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton
KTaO3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K1-x,Lix]TaO3 (KLT) and K[Ta1-xNbx]O3 (KTN) supercells. Our results show Li displacements

Total-Energy-Based Structure Prediction for Decagonal Al-Ni-Co

February 11, 2002
Author(s)
M Mihalkovic, I Al-Lehyani, Eric J. Cockayne, C L. Henley, N Moghadam, J A. Moriarty, Yijun Wang, M Widom
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of both experimental structure determination and theoretical structural prediction. Here we employ total energy calculations and Monte

Effective Hamiltonian Study of PZT 95/5

January 21, 2002
Author(s)
K Leung, Eric J. Cockayne, A F. Wright
An effective Hamiltonian is constructed for PbZr0.95Ti0.05O3. It is parameterized using ab initio results computed in the virtual crystal approximation. The phase diagram depends sensitively on the energetic competition between the stable orthorhombic