論文

査読有り
2005年7月

Pressure-induced phase transition in ZnO and ZnO-MgO pseudobinary system: A first-principles lattice dynamics study

PHYSICAL REVIEW B
  • A Seko
  • ,
  • F Oba
  • ,
  • A Kuwabara
  • ,
  • Tanaka, I

72
2
開始ページ
024107
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.72.024107
出版者・発行元
AMER PHYSICAL SOC

The pressure-induced phase transition from wurtzite to rocksalt in ZnO was investigated using first-principles lattice dynamics calculations within the quasi-harmonic approximation. Structural and thermodynamical properties at finite temperatures were well reproduced for both phases. The transition pressure shows negative temperature dependence inconsistent with previous experimental observations. This can be attributed to a greater increase in vibrational entropy of the rocksalt phase with temperature. The effect of alloying with MgO on the phase transition was also examined in conjunction with the cluster expansion and cluster variation method. The transition pressure decreases with an increase of MgO content. Below the solubility limit of MgO in ZnO, this behavior is due to the energetical preference of the rocksalt phase to the wurtzite phase in MgO. Above the solubility limit, the increase in configurational entropy by the transition from a wurtzite ZnO-rocksalt MgO mixed phase to a rocksalt single phase makes a dominant effect.

Web of Science ® 被引用回数 : 78

リンク情報
DOI
https://doi.org/10.1103/PhysRevB.72.024107
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000230890100028&DestApp=WOS_CPL
ID情報
  • DOI : 10.1103/PhysRevB.72.024107
  • ISSN : 1098-0121
  • Web of Science ID : WOS:000230890100028

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