Atomic structure and relative stability of gallium and nitrogen interstitials in GaN[0001] grain boundaries

被引：1
|
作者：
Bere, A.
Belabbas, I.
Petit, S.
Nouet, G.
Ruterana, P.
Chen, J.
Koulidiati, J.
机构：
[1] ENSICAEN, CNRS, UMR 6176, SIFCOM, F-14050 Caen, France
[2] Univ Ouagadougou, LPCE, Ouagadougou 03, Burkina Faso
[3] IUT Alencon, LRPMN, F-61250 Damigny, France
来源：
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE | 2006年 / 203卷 / 09期
关键词：
D O I：
10.1002/pssa.200566005
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The atomic and electronic structures of gallium and nitrogen interstitial created at the 8-interface of the (2330) Sigma= 19 (theta = 13.2 degrees) tilt grain boundary in GaN were investigated by density-functional based tight-binding calculations. We found that the structure of lowest energy of the Ga- or N-interstitial boundary is formed by a mixture of 6- and 5/7-atom rings (Ga-i- or N-i-interface) which is comparable to that of the 5/7-interface. The calculations show that the non stoichiometric Ga-i-interface is energetically more stable than the stoichiometric 5/7-interface, suggesting that both configurations may exist. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：2176 / 2180
页数：5
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