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Atomistic simulation of surface effects inBaTiO3

 

作者: S. Tinte,   M. G. Stachiotti,  

 

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

页码: 273-282

 

ISSN:0094-243X

 

年代: 1900

 

DOI:10.1063/1.1324464

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Interatomic potentials forBaTiO3are determined, in the framework of a shell model, by mapping first-principles potential energy surfaces for various ferroelectric distortions. Several bulk properties, such as lattice parameters, phase transition sequence, thermal expansivity, etc., are correctly reproduced by molecular dynamics simulations. To investigate whether the model will also prove successful for describing surface properties, such as structural relaxations and surface energies, we perform static calculations on periodic slabs to compare with recentab initiostudies ofBaTiO3surfaces, which are taken as benchmark results. The agreement is quite good in spite that the model was developed for the bulk material. The good description of the static surface properties constitutes an important first step to a further finite-temperature simulation study of the thickness dependence of ferroelectric transitions inBaTiO3thin films. ©2000 American Institute of Physics.

 

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