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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