2012年12月
Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations
PHYSICAL REVIEW B
- ,
- ,
- 巻
- 86
- 号
- 24
- 開始ページ
- 245202
- 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.86.245202
- 出版者・発行元
- AMER PHYSICAL SOC
Using the cluster analysis of the structure population (CASP) method, error of cluster expansion (CE) can be controlled. Combining the CASP-CE with a systematic set of first-principles total energies, a model wide-gap pseudobinary system with simple crystal structures MgO-ZnO is revisited. Ground-state structures are exhaustively searched for both rocksalt and wurtzite structures. A few structures as yet unreported are found. The vibrational contribution to the Gibbs free-energy is evaluated by first-principles phonon calculations within the quasiharmonic approximation. Monte Carlo simulations are then made to compute grand potentials of two structures using the thermodynamic integration. DOI: 10.1103/PhysRevB.86.245202
- リンク情報
- ID情報
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- DOI : 10.1103/PhysRevB.86.245202
- ISSN : 1098-0121
- Web of Science ID : WOS:000312065400005