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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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850518

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 Gnaupel-Herold, Henry Joseph Prask, Charles F Majkrzak, Norman F. Berk, John Barker, Charles Joseph 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.
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850052

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850466

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850401

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850350

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850335

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850285

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^ ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850304

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850295

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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850297



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