論文

査読有り
2012年12月

Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations

PHYSICAL REVIEW B
  • Bin Liu
  • ,
  • Atsuto Seko
  • ,
  • Isao Tanaka

86
24
開始ページ
245202
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.86.245202
出版者・発行元
AMER PHYSICAL SOC

Using the cluster analysis of the structure population (CASP) method, error of cluster expansion (CE) can be controlled. Combining the CASP-CE with a systematic set of first-principles total energies, a model wide-gap pseudobinary system with simple crystal structures MgO-ZnO is revisited. Ground-state structures are exhaustively searched for both rocksalt and wurtzite structures. A few structures as yet unreported are found. The vibrational contribution to the Gibbs free-energy is evaluated by first-principles phonon calculations within the quasiharmonic approximation. Monte Carlo simulations are then made to compute grand potentials of two structures using the thermodynamic integration. DOI: 10.1103/PhysRevB.86.245202

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.86.245202
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000312065400005&DestApp=WOS_CPL
ID情報
  • DOI : 10.1103/PhysRevB.86.245202
  • ISSN : 1098-0121
  • Web of Science ID : WOS:000312065400005

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