論文

査読有り
2014年3月

Cluster expansion of multicomponent ionic systems with controlled accuracy: importance of long-range interactions in heterovalent ionic systems

JOURNAL OF PHYSICS-CONDENSED MATTER
  • Atsuto Seko
  • ,
  • Isao Tanaka

26
11
開始ページ
15403
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1088/0953-8984/26/11/115403
出版者・発行元
IOP PUBLISHING LTD

We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic systems, the contributions of long-range effective cluster interactions (ECIs) to configurational energetics are not negligible, which is ascribed to long-range electrostatic interactions. The truncation of ECIs in such systems leads to systematic errors. A typical problem with such errors can be seen in Monte Carlo simulations, since simulation supercells composed of a larger number of atoms than those of the input DFT structures are used. The prediction errors for long-period structures beyond the cell size of the input DFT structures in addition to those for short-period structures within the cell size of the input DFT structures need to be carefully examined to control the accuracy of CE. In this study, we quantitatively discuss the contribution of the truncation of long-range ECIs to the accuracy of CE. Two types of system, namely a point-charge spinel lattice and a real MgAl2O4 spinel crystal, are examined. The prediction error of the long-period structures can be improved both by increasing the number of pairs and by also considering the effective screened electrostatic energy.

Web of Science ® 被引用回数 : 9

リンク情報
DOI
https://doi.org/10.1088/0953-8984/26/11/115403
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000332640200007&DestApp=WOS_CPL
URL
http://repository.kulib.kyoto-u.ac.jp/dspace/handle/2433/198796
ID情報
  • DOI : 10.1088/0953-8984/26/11/115403
  • ISSN : 0953-8984
  • eISSN : 1361-648X
  • Web of Science ID : WOS:000332640200007

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