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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