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Extending first principles modeling with crystal chemistry: a bond‐valence based classical potential

 

作者: Valentino R. Cooper,   Ilya Grinberg,   Andrew M. Rappe,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1903)
卷期: Volume 677, issue 1  

页码: 220-230

 

ISSN:0094-243X

 

年代: 1903

 

DOI:10.1063/1.1609957

 

出版商: AIP

 

数据来源: AIP

 

摘要:

We demonstrate how a phenomenological model which reproduces first‐principles density functional theory (DFT) calculations can be constructed to study complex ferroelectric oxides. This model is derived from a well‐known crystal chemistry approach, in which Brown’s Rules of Valence[1, 2] are used to determine the configurational energy of the system. Our previous work has shown that this model can be used to explain the atomic interactions in the Pb(Zr1−xTix)O3(PZT) solid solution. We extend this model by parameterizing to a distorted DFT structure as well as a structural minimum. Finally, we shall comment on the applicability of this model for finite‐temperature and composition‐dependent studies. © 2003 American Institute of Physics

 

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