Theoretical study of strain-induced ordering in cubic InxGa1-xN epitaxial layers -: art. no. 245317

被引：14
|
作者：
Teles, LK
Ferreira, LG
Scolfaro, LMR
Leite, JR
机构：
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
[2] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP, Brazil
来源：
PHYSICAL REVIEW B | 2004年 / 69卷 / 24期
基金：
巴西圣保罗研究基金会;
关键词：
D O I：
10.1103/PhysRevB.69.245317
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Chemical ordering in cubic epitaxial InxGa1-xN layers is investigated by combining first-principles pseudopotential plane-wave total-energy calculations, a local concentration-dependent cluster-based method, and Monte Carlo simulations. It is found that for the unstrained or fully relaxed layers there are no stable ordered structures, indicating the tendency of the alloy to undergo phase separation, in agreement with previous calculations and experiment. The energetics of the InxGa1-xN layers pseudomorphycally grown on fully relaxed GaN (001) buffers shows that biaxial strain acts as the driving force for chemical ordering in the alloys. It is found that strained InxGa1-xN alloy comprises stable ordered structures which are (210)-oriented superlattices with composition in the range [0.5,0.63], the [AABB] alternation of planes (configuration "chalcopyrite") being the most stable phase.
引用
收藏
页码：245317 / 1
页数：10
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