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Author: eric cockayne

Displaying records 21 to 30 of 49 records.
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21. Generation of Lattice Wannier Functions via Maximum Localization
Published: 1/20/2005
Author: Eric J Cockayne
Abstract: A method is presented for generating approximate lattice Wannier functions (LWF) for lattice dynamics problems, using the dynamical matrix for a supercell as input. The lattice Wannier functions fit selected phonon frequencies and eigenvectors exact ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850831

22. Lattice Dynamics in PbMg1/3Nb2/3O3
Published: 10/1/2004
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton, S Kamba, J Petzelt, Yu Yuzyuk, R S Katiyar, S B Vakhrushev
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850815

23. Review of Modeling of Clays and Mineral Surfaces
Published: 9/1/2004
Author: Eric J Cockayne
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=854247

24. Dipole Moment of a Pb-O Vacancy Pair in PbTiO^d3^
Published: 4/1/2004
Authors: Eric J Cockayne, Benjamin P Burton
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850779

25. Molecular Modeling of Clays and Mineral Surfaces [Book Review]
Published: 1/21/2004
Author: Eric J Cockayne
Abstract: Molecular Modeling of Clays and Mineral Surface for REVIEW
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850841

26. First-Principles Calculations of the Dielectric Properties of Perovskite-Type Materials
Published: 11/1/2003
Author: Eric J Cockayne
Abstract: We compare first-principles (FP) calculations of the ionic effective charges, phonon frequencies, and static dielectric permittivities k^ds^ of several perovskite-type materials. Transition metal ions have anomalously large effective charges, though ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850677

27. First Principles Calculations of Ionic Vibrational Frequencies in PbMg⅓Nb⅔0~3
Published: 8/1/2003
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton
Abstract: Lattice dynamics for several ordered supercells with composition PbMgl/3Nb2/303 (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercelis studied are reduced by lattice instabilities. Laftice modes corr ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=851127

28. Energetics of Li Atom Displacements in K1-xLixTa03: First-Principles Calculations
Published: 7/1/2003
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton
Abstract: K^d1-x^Li^dx^TaO^d3^ (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 inve ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850684

29. Ferroelectric Phase Transitions in Nano-Scale Chemically Ordered PbSc^d0.5^Nb^d0.5^O^d3^ Using a First-Principles Model Hamiltonian
Published: 7/1/2003
Authors: U Waghmare, Eric J Cockayne, Benjamin P Burton
Abstract: fects of chemical order, disorder, short range order, and anti-phase boundaries on phase transitions and dielectric properties of PBSc^d1/2^Nb^d1/2^O^d3^ are studied through molecular dynamics simulations of a FP model. Simulations of large systems ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850670

30. Properties of K^d1-x^Li^dx^TaO^d3^ Solid Solutions; First-Principles Computations and Comparison with Experiments
Published: 11/1/2002
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton, V Trepakov, S Kapphan, M Savinov, L Jastrabik
Abstract: Experiments on K(0.957)Li(0.043)TaO(3) samples indicate two different relaxation processes (p and p/2). First-principles computations clarify the nature of these relaxations and yield good agreement with experiment.
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850633



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