論文

2015年1月

Special quasirandom structure in heterovalent ionic systems

PHYSICAL REVIEW B
  • Atsuto Seko
  • ,
  • Isao Tanaka

91
2
開始ページ
024106
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1103/PhysRevB.91.024106
出版者・発行元
AMER PHYSICAL SOC

The use of a special quasirandom structure (SQS) is a rational and efficientway to approximate random alloys. A wide variety of physical properties ofmetallic and semiconductor random alloys have been successfully estimated by a combination of an SQS and density functional theory calculation. Here, we investigate the application of an SQS to the ionic multicomponent systems with configurations of heterovalent ions, including point-charge lattices, MgAl2O4 and ZnSnP2. It is found that the physical properties do not converge with the supercell size of the SQS. This is ascribed to the fact that the correlation functions of long-range clusters larger than the period of the supercell are not optimized in the SQS. However, we demonstrate that the physical properties of the perfectly disordered structure can be estimated by linear extrapolation using the inverse of the supercell size.

Web of Science ® 被引用回数 : 6

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.91.024106
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000351766000002&DestApp=WOS_CPL
URL
http://repository.kulib.kyoto-u.ac.jp/dspace/handle/2433/193664
ID情報
  • DOI : 10.1103/PhysRevB.91.024106
  • ISSN : 1098-0121
  • eISSN : 1550-235X
  • Web of Science ID : WOS:000351766000002

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