Special quasirandom structure in heterovalent ionic systems

• 世古, 敦人

• Tanaka, Isao

抄録

The use of a special quasirandom structure (SQS) is a rational and efficient way to approximate random alloys. A wide variety of physical properties of metallic 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, MgAl[2]O[4] and ZnSnP[2]. 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.

収録刊行物

• Physical Review B

  Physical Review B 91 (2), 2015-01

  American Physical Society

詳細情報

• CRID: 1050845760732669056
• NII論文ID: 120005539356
• NII書誌ID: AA11187113
• ISSN: 10980121
• HANDLE: 2433/193664
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles