Ordered structures in III-Nitride ternary alloys
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- 作者：Th. Pavloudis ; J. Kioseoglou ; sifisl@auth.gr" class="auth_mail" title="E-mail the corresponding author ; Th. Karakostas ; Ph. Komninou
- 关键词：III-Nitride ternary alloys ; Ordering ; Density functional theory ; Interatomic potentials
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：1 June 2016
- 年：2016
- 卷：118
- 期：Complete
- 页码：22-31
- 全文大小：3118 K
文摘
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The ordering in III-Nitride ternary alloys is investigated with evolutionary prediction methods.
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Energetically preferable configurations are determined for the full range of compositions.
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Highly ordered structures at x = 0.25, 0.50 and 0.75 induce minima on the formation enthalpy.
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Results are verified by large scale molecular dynamics calculations.
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The bandgaps of the ternary alloys are calculated and new composition-dependent bowing parameters are established.