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

被引：4

作者：

Belabbas, I. ^{[1
]}

Chen, J. ^{[2
]}

Nouet, G. ^{[3
]}

机构：

[1] Univ Bejaia, Fac Sci Exactes, Grp Cristallog & Simulat Mat, Lab Physicochim Mat & Catalyse, Bejaia 06000, Algeria

[2] Univ Caen Basse Normandie, CNRS CEA ENSICAEN UMR6252, CIMAP Alencon, F-14032 Caen, France

[3] CIMAP, 6 Blvd Marechal Juin, F-14050 Caen, France

来源：

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 13 NO 5-6 | 2016年 / 13卷 / 5-6期

关键词：

GaN; DFT; screw dislocations; basal dislocations; core energy; core structure; PSEUDOPOTENTIALS; STABILITY; ACCURATE; ENERGY;

D O I：

10.1002/pssc.201510177

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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 sp(2)-like hybridization. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：221 / 224

页数：4

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