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You searched on: Author: eric cockayne

Displaying records 31 to 40 of 49 records.
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31. First Principles Studies of KnbO^d3^, KtaO^d3^ and LiTaO^d3^ Solid Solutions
Published: 8/1/2002
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton
Abstract: KTaO3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K1-x,Lix]TaO3 (KLT) and K[Ta1-xNbx]O3 (KTN) supercells. Our results show Li displa ...

32. Total-Energy-Based Structure Prediction for Decagonal Al-Ni-Co
Published: 2/11/2002
Authors: M Mihalkovic, I Al-Lehyani, Eric J Cockayne, C L Henley, N Moghadam, J A Moriarty, Yijun Wang, M Widom
Abstract: Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of both experimental structure determination and theoretical structural prediction. Here we employ total energy calculations and M ...

33. Effective Hamiltonian Study of PZT 95/5
Published: 1/21/2002
Authors: K Leung, Eric J Cockayne, A F Wright
Abstract: An effective Hamiltonian is constructed for PbZr0.95Ti0.05O3. It is parameterized using ab initio results computed in the virtual crystal approximation. The phase diagram depends sensitively on the energetic competition between the stable orthorhomb ...

34. Temperature Dependence of Infrared-Active Phonons in CaTiO^d3^: A Combined Spectroscopic and First-Principles Study
Published: 1/21/2002
Authors: V Zelezny, J Petzelt, M F Limonov, D Usvyat, A A Volkov, Eric J Cockayne
Abstract: Spectroscopic studies involving dielectric, submillimeter, infrared and Raman measurements were performed on a CaTiO3 single crystal, covering a broad spectral range (static to 10 THz) at temperatures from 6 to 300 K. The results show mode softening ...

35. Unexpected Ground State Structures in Relaxor Ferroelectrics
Published: 1/1/2002
Authors: Benjamin P Burton, Eric J Cockayne
Abstract: Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A(B^{3+}{1/2}B'^{5+}{1/2})O3, A(B^{2+}{1/3}B'^{5+}{2/3})O3 , and [A^{1+}{1/2}A'^{3+}{1/2}]BO3 perovskite ...

36. Temperature-Dependent Behavior of PbSc^d1/2^Nb^d1/2^O^d3^ From First Principles
Published: 7/1/2001
Authors: Eric J Cockayne, Benjamin P Burton, L Bellaiche
Abstract: We study the ferroelectric phase transition in PbSc1/2Nb1/2O3 (PSN) using a first-principles effective Hamiltonian approach. Results for PSN with NaCl-type ordering of Sc and Nb on the B sites shows that a Pb-centered effective Hamiltonian is approp ...

37. 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 ...

38. 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 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.

39. 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 ...

40. 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 ...

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