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Determination of ferroelectric compositional phase transition using a novel virtual crystal approach

 

作者: Nicholas J. Ramer,   Andrew M. Rappe,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1900)
卷期: Volume 535, issue 1  

页码: 95-101

 

ISSN:0094-243X

 

年代: 1900

 

DOI:10.1063/1.1324444

 

出版商: AIP

 

数据来源: AIP

 

摘要:

We employ a new method for studying compositionally disordered ferroelectric oxides. This method is based on the virtual crystal approximation (VCA), in which two or more component potentials are averaged into a composite atomic potential. In our method, we construct a virtual atom with the correctly averaged atomic size and atomic eigenvalues. We have used our new method to study the composition dependent phase transition inPb(Zr1−xTix)O3lying betweenx=0.5andx=0.4.We correctly predict the experimentally determined phase transition from the tetragonal phase to a low-temperature rhombohedral phase between these two compositions. ©2000 American Institute of Physics.

 

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