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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.

 

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