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Displaying 26 - 43 of 43

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

Unexpected Ground State Structures in Relaxor Ferroelectrics

January 1, 2002
Author(s)
Benjamin P. Burton, Eric J. Cockayne
Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A(B^{3+}1⁄2B'^{5+}1⁄2)O3, A(B^{2+}{1/3}B'^{5+}{2/3})O3 , and [A^{1+}1⁄2A'^{3+}1⁄2]BO3 perovskites. Predicted GS

Temperature-Dependent Behavior of PbSc 1/2 Nb 1/2 O 3 From First Principles

July 1, 2001
Author(s)
Eric J. Cockayne, Benjamin P. Burton, L Bellaiche
We study the ferroelectric phase transition in PbSc1/2Nb1/2O3 (PSN) using a first-principles effective Hamiltonian approach. Results for PSN with NaCl-type ordering of Sc and Nb on the B sites shows that a Pb-centered effective Hamiltonian is appropriate

Using Ab Initio Calculations in the CALPHAD Environment

June 1, 2001
Author(s)
Benjamin P. Burton, N Dupin, S Fries, G Grimvall, A F. Guillermet, P Miodownik, W A. Oates, V Vinograd
Previous Ringberg working groups have discussed possible applications of first principles (FP) calculations to CALPHAD modeling, and have considered the problems from neglect of short range order (SRO) in CALPHAD Gibbs energy models [1]. Particular

Prediction of the [Na 1/2 Bi 1/2 ] TiO 3 Ground State

February 1, 2001
Author(s)
Benjamin P. Burton, Eric J. Cockayne
The Vienna Ab-initio Simulation Package (VASP) was used to perform fully relaced, planeware psudopotential calculations of formation energies (δE V ASP) for a large number of ordered supercells in the perovskite based system NaTiO 3 - BiTiO 3, including 36

Order-Disorder Phenomena and Phase Separation

January 1, 2001
Author(s)
Benjamin P. Burton
Order-disorder and phase separation in condensed solutions of two or more components are similar processes that are typically driven by energetics of opposite sign. The components may be: different atomic species in alloys or solid solutions; atoms and

Phonons and Static Dielectric Constant in CaTiO 3 From First Principles

August 1, 2000
Author(s)
Eric J. Cockayne, Benjamin P. Burton
CaTiO 3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature. We investigate the origin of this large dielectric response on a microscopic level, using first-principles plane-wave pseudopotential density
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