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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 ...

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

23. Review of Modeling of Clays and Mineral Surfaces
Published: 9/1/2004
Author: Eric J Cockayne

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 ...

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

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 ...

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 ...

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 ...

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 ...

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.

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