Finite-temperature properties of disordered and ordered Pb(Sc0.5Nb0.5)O3 alloys
- 27 November 2000
- journal article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 77 (22), 3642-3644
- https://doi.org/10.1063/1.1328765
Abstract
A first-principles-derived approach is used to study the properties of rocksalt-ordered and disordered Pb(Sc0.5Nb0.5)O3 (PSN) alloys. The paraelectric-to-ferroelectric transition temperature Tc is strongly dependent on the atomic configuration, while the piezoelectric response versus T/Tc is nearly independent of the chemical order. Our calculations are consistent with the experimental finding of Chu et al. [J. Appl. Phys. 77, 1671 (1995)] that, at T=Tc, ordered PSN undergoes a normal ferroelectric transition, while disordered PSN transforms from a relaxor state to a ferroelectric state.Keywords
This publication has 20 references indexed in Scilit:
- Why perovskites disorder at lower temperatures than perovskitesPhysical Review B, 1999
- Self-Accommodation of Ionic Size-Effect Atomic Displacements in Antiferroelectric Order in Relaxor Lead Scandium NiobatePhysical Review Letters, 1999
- Heterovalent and-atom effects inperovskite alloysPhysical Review B, 1999
- Electrostatic Model of Atomic Ordering in Complex Perovskite AlloysPhysical Review Letters, 1998
- Electromechanical behavior of BaTiO3 from first principlesApplied Physics Letters, 1998
- Order and disorder in the relaxor ferroelectric perovskite (PSN): comparison with simple perovskites andJournal of Physics: Condensed Matter, 1997
- First-principles theory of ferroelectric phase transitions for perovskites: The case ofPhysical Review B, 1995
- Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B, 1990
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964