Negative and positive thermal expansion-like volume changes due to intermetallic charge transfer based on an ionic crystal model of transition-metal oxides

• 島川, 祐一

  Institute for Chemical Research, Kyoto University･Integrated Research Consortium on Chemical Sciences

• Lufaso, Michael W.

  Department of Chemistry, University of North Florida

• Woodward, Patrick M.

  Department of Chemistry, Ohio State University

抄録

Materials showing negative thermal expansion (NTE) are technologically important and a few transition-metal oxides with the perovskite structure show large NTE-like volume changes due to intermetallic charge transfer. Here we show that the observed volume changes are primarily caused by the size effect of the constituent ions in the oxides. Not only the NTE-like behaviors but also the positive volume change due to the intermetallic charge transfer can be qualitatively reproduced with a simple ionic crystal model by using the SPuDS software program. The results demonstrate that materials showing NTE-like behavior due to intermetallic charge transfer can be strategically designed.

収録刊行物

• APL Materials

  APL Materials 6 (8), 2018-08

  AIP Publishing

詳細情報

• CRID: 1050005987805463424
• NII論文ID: 120006993975
• ISSN: 2166532X
• HANDLE: 2433/262000
• 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