Evolution of the free energy of the GaN(0001) surface based on first-principles phonon calculations

Pawel Kempisty, Yoshihiro Kangawa

研究成果: ジャーナルへの寄稿学術誌査読

19 被引用数 (Scopus)

抄録

In this paper, we present systematic improvements to a method that allows us to determine the surface phase diagrams based on ab initio calculations and atomistic thermodynamics. In particular, we include a contribution derived from thermal vibrations of the surface, which is usually omitted in such analysis. On the basis of first-principles phonon calculations, we determine a zero-point vibrational energy and thermal dependencies of vibrational entropy and free energy for atoms and molecules adsorbed on the surface. A series of polar GaN(0001) surfaces are examined. Significant changes are observed in the surface phase diagrams compared to the diagrams obtained by standard density-functional theory calculations without phononic contributions.

本文言語英語
論文番号085304
ジャーナルPhysical Review B
100
8
DOI
出版ステータス出版済み - 8月 16 2019

!!!All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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