Energetics and core structure of the undissociated basal screw dislocation in wurtzite GaN

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• 作者：I. Belabbas ; J. Chen and G. Nouet
• 刊名：physica status solidi (c)
• 出版年：2016
• 出版时间：May 2016
• 年：2016
• 卷：13
• 期：5-6
• 页码：221-224
• 全文大小：477K
• ISSN：1610-1642a

文摘

We have carried out computer atomistic simulations, based on Density Functional Theory, to investigate energetics and core structure of the undissociated basal screw dislocation in wurtzite GaN. Our calculations enabled us to establish the energetic hierarchy of two stable core configurations. The shuffle core configuration, which is formed by fully coordinated atoms, was demonstrated to be more energetically favorable than the glide configuration, which exhibits sp²-like hybridization. (