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You searched on: Author: eric cockayne

Displaying records 41 to 50 of 53 records.
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41. Prediction of the [Na^d1/2^Bi^d1/2^] TiO^d3^ Ground State
Published: 2/1/2001
Authors: Benjamin P Burton, Eric J Cockayne
Abstract: The Vienna Ab-initio Simulation Package (VASP) was used to perform fully relaced, planeware psudopotential calculations of formation energies ({delta}E^dV^ ^dASP^) for a large number of ordered supercells in the perovskite based system NaTiO^d3^ - Bi ...

42. Abstracts for the MSEL Assessment Panel, March 2001
Published: 1/26/2001
Authors: Leslie E Smith, Alamgir Karim, Leonid A Bendersky, C Lu, J J Scott, Ichiro Takeuchi, Kathleen M. Flynn, Vinod K Tewary, Davor Balzar, G A Alers, Stephen E Russek, Charles C. Dr. Han, Haonan Wang, William E Wallace, Daniel A Fischer, K Efimenko, Wen-Li Wu, Jan Genzer, Joseph C Woicik, Thomas H. Gnaeupel-Herold, Henry Joseph Prask, Charles F Majkrzak, Norman F. Berk, John Barker, Charles J. Glinka, Eric K Lin, Ward L Johnson, Paul R Heyliger, David Thomas Read, R R Keller, J Blendell, Grady S White, Lin-Sien H Lum, Eric J Cockayne, Igor Levin, C E Johnson, Maureen E Williams, Gery R Stafford, William J Boettinger, Kil-Won Moon, Daniel Josell, Daniel Wheeler, Thomas P Moffat, W H Huber, Lee J Richter, Clayton S. Yang, Robert D Shull, R A. Fry, Robert D McMichael, William F. Egelhoff Jr., Ursula R Kattner, James A Warren, Jonathan E Guyer, Steven P Mates, Stephen D Ridder, Frank S. Biancaniello, D Basak, Jon C Geist, Kalman D Migler
Abstract: Abstracts relating to research and development in the NIST Materials Science and Engineering Laboratory (MSEL) are presented for a poster session to be presented to the 2001 MSEL Assessment Panel.

43. Comparative Dielectric Response in CaTiO^d3^ and CaAl^d1/2^Nb^d1/2^O^d3^ From First Principles
Published: 1/21/2001
Author: Eric J Cockayne
Abstract: TiO3 (CT) and CaA11/2Nb1/2O3 (CAN) have similar structures but very different dielectric properties. For CT at room temperature, the relative permittivity 6 ~ 170 and the temperature coefficient of resonance frequency t ~ +900 ppm/K, but for CA ...

44. Phonons and Static Dielectric Constant in CaTiO^d3^ From First Principles
Published: 8/1/2000
Authors: Eric J Cockayne, Benjamin P Burton
Abstract: CaTiO^d3^ 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 densi ...

45. Ab-Initio Energetics of Transition Metal Ordering in Decagonal Al-Co-Cu
Published: 1/21/2000
Authors: M Widom, I Al-Lehyani, Yijun Wang, Eric J Cockayne
Abstract: We perform ab-initio total energy calculations for approximants to a model of decagonal A1CoCu. These calculations support previously proposed chemical ordering of Co and Cu atoms along tile edges. Preferred arrow orientations are identified and sho ...

46. Generation of Quasicrystals Via a Single Cluster
Published: 1/21/2000
Author: Eric J Cockayne
Abstract: We present a columnar cluster with 46 atoms per repeat distance which forces a quasicrystal when space is filled by interpenetrating copies of itself. The atomic positions in the resultant quasicrystal are remarkably similar to those in models for r ...

47. Pressure Dependence of Instabilities in Perovskite PbZrO^d3^
Published: 1/21/2000
Authors: Eric J Cockayne, K M Rabe
Abstract: We have computed the frequencies of selected normal modes in perovskite PbZrO^d3^ (PZ) as a function of lattice parameter using local density functional theory variational linear response. The most significant instabilities that freeze in to give th ...

48. Combined EXAFS and First-Principles Theory Study of Pb^d1-x^Ge^dx^Te
Published: 12/1/1999
Authors: Bruce D Ravel, Eric J Cockayne, E Newville, K M Rabe
Abstract: The narrow band-gap semiconductor Pb^d1-x^Ge^dx^Te has a low-temperature ferroelectric rhombohedral phase whose average structure is a distorted rocksalt structure. We have measured the Extended X-Ray-Absorption Fine-Structure (EXAFS) spectra of Pb^ ...

49. Why Pb(B,B')O^d3^ Perovskites Disorder at Lower Temperatures than Ba(B,B')O^d3^ Perovskites
Published: 11/1/1999
Authors: Benjamin P Burton, Eric J Cockayne
Abstract: Fully relaxed, planewave pseudopotential calculations of total energies were performed for three ordered perovskite related supercells in each of the eight different stoichiometries of A(B^d1/3^B'^d2/3^)O^d3^; A=Pb, Ba and B=Zn, Mg and B' = Nb, Ta; a ...

50. The Local Structure of Ferroelectric Pb^d1-x^Ge^dx^Te
Published: 5/1/1999
Authors: Bruce D Ravel, Eric J Cockayne, K M Rabe
Abstract: The narrow band-gap semiconductor Pb_{1-x}Ge_xTe has a low-temperature ferroelectric rhombohedral phase whose average structure is a distorted rock salt structure. We have measured the Extended X-ray-Absorption Fine-Structure spectra of Pb_{1-x}Ge_x ...

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