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You searched on: Author: eric cockayne

Displaying records 31 to 40 of 53 records.
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31. 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 ...

32. 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 ...

33. 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 ...

34. 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.

35. 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 ...

36. 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 ...

37. 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 ...

38. 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 ...

39. 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 ...

40. 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 ...

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