MISC

2009年3月

First-Principles study on the spontaneous polarization of wurtzite Zm -xMg x0 alloy crystals

Zairyo/Journal of the Society of Materials Science, Japan
  • Yasutomo Uetsuji
  • ,
  • Eita Nomura
  • ,
  • Kazuto Koike
  • ,
  • Shigehiko Sasa
  • ,
  • Masataka Inoue
  • ,
  • Mitsuaki Yano

58
3
開始ページ
243
終了ページ
250
記述言語
日本語
掲載種別
DOI
10.2472/jsms.58.243

Physical parameters pf wirtzote Zn 1-xMg xO (0 ≤ x ≤ 1) were analyzed using first-principles calculations. A planewave pseudopotential method was employed to a density functional theory, then the effect of Mg incorporation on its lattice parameters and spontaneous polarization in the c-axis direction was studied as a function of the Mg content x. Calculations showed only a little difference in the bond length while a considerable change in the bond angle by the replacement of the Zn atoms in Zn 1-xMg xO with Mg atoms. Due to the atomic replacement, a linear decreases and increase with increasing x were brought anout the c-axis and a-axis lengths, respectively, deducing an increase of the spontaneous polarization n the -c-axis direction. Cohesive energies of wurtzite and rocksalt Zn 1-xMg xO were aksi calculated to compare the structural stability, and the former structure was shown to be more stable itll the Mg content at around x = 0.5.

リンク情報
DOI
https://doi.org/10.2472/jsms.58.243
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=67649644478&origin=inward 本文へのリンクあり
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=67649644478&origin=inward
ID情報
  • DOI : 10.2472/jsms.58.243
  • ISSN : 0514-5163
  • SCOPUS ID : 67649644478

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