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1. 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 ...

2. 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 III, 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 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.

3. Carbon Storage Properties of OMS-2 Manganese Oxide
Published: 4/10/2012
Authors: Lan (Lan) Li, Eric J Cockayne, Laura Espinal, Winnie K Wong-Ng
Abstract: Manganese oxide OMS-2 material, also known as alpha-MnO2, exhibits CO2 sorption hysteresis at pressures > 7 bar. Our experiments show that the hysteretic behavior strongly depends on time, temperature and pressure. To understand the atomic structures ...

4. 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^ ...

5. 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 ...

6. Computational study of the dielectric properties of [La,Sc]^d2^O^d3^ solid solutions
Published: 7/11/2010
Authors: Hiroyoshi Momida, Eric J Cockayne, Naoto Umezawa, Takahisa Ohno
Abstract: First-principles calculations were used to compute the dielectric permittivities of hypothetical [La,Sc]2O3 solid solutions in the cubic (bixbyite) and hexagonal La2O3 phases. Dielectric enhancement is predicted at small Sc concentrations due to the ...

7. Contributions of First-Principles Calculations to Understanding Structure-Property Relationships in Perovksites
Published: 9/1/2008
Author: Eric J Cockayne

8. Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
Published: 7/14/2015
Authors: Eric J Cockayne, Eric B. Nelson
Abstract: Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains of hydrogen ...

9. 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 ...

10. Effect of Ionic Substitution on the Structure and Dielectric Properties of Hafnia: A First Principles Study
Published: 4/15/2008
Author: Eric J Cockayne

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