First-principles study of lattice instabilities inBaxSr1−xTiO3
作者:
Ph. Ghosez,
D. Desquesnes,
X. Gonze,
K. M. Rabe,
期刊:
AIP Conference Proceedings
(AIP Available online 1900)
卷期:
Volume 535,
issue 1
页码: 102-110
ISSN:0094-243X
年代: 1900
DOI:10.1063/1.1324445
出版商: AIP
数据来源: AIP
摘要:
Using first-principles calculations based on a variational density functional perturbation theory, we investigate the lattice dynamics of solid solutions of barium and strontium titanates. Averaging the information available for the related pure compounds yields results equivalent to those obtained within the virtual crystal approximation, providing frequencies which are a good approximation to those computed for a (111) ordered supercell. Using the same averaging technique we report the evolution of the ferroelectric and antiferrodistortive instabilities with composition. ©2000 American Institute of Physics.
点击下载:
PDF
(633KB)
返 回