Atomistic Simulation of Undissociated 60°Basal Dislocation in Wurtzite GaN.  

作　　者：I.Belabbas J.Chen Ph.Komninou G.Nouet 

机构地区：[1]Groupe de Cristallographie et de Simulation des Matériaux,Laboratoire de Physico-Chimie des Matériaux et Catalyse.Universite Abderrahmane Mira,Bejaia(06000),Algérie [2]CIMAP,UMR6252 CNRS-CEA-ENSICAEN-Universite de Caen Basse-Normandie,14032,France [3]Department of Physics,Aristotle University of Thessaloniki,GR-54124 Thessaloniki,Greece [4]Centre de Recherche sur les Ions,les Matériaux et la Photonique,6 Boulevard du Maréchal Juin,14050 Caen cedex,France

出　　处：《Modeling and Numerical Simulation of Material Science》2013年第4期11-16,共6页材料科学建模与数值模拟（英文）

基　　金：financial support from Abderahmane Mira university of Bejaia.

摘　　要：We have carried out computer atomistic simulations, based on an efficient density functional based tight binding method, to investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the undissociated dislocation, demonstrate that the glide configuration with N polarity is the most energetically favorable over both the glide and the shuffle sets.We have carried out computer atomistic simulations, based on an efficient density functional based tight binding method, to investigate the core configurations of the 60°basal dislocation in GaN wurtzite. Our energetic calculations, on the undissociated dislocation, demonstrate that the glide configuration with N polarity is the most energetically favorable over both the glide and the shuffle sets.

关 键 词：Gallium Nitride 60°Basal Dislocation Core Structure Energy TIGHT-BINDING SCC-DFTB 

分 类 号：O6[理学—化学]