纤锌矿晶体结构
电子结构
形式主义(音乐)
电子能带结构
材料科学
密度泛函理论
鞠躬
凝聚态物理
物理
量子力学
神学
哲学
艺术
视觉艺术
衍射
音乐剧
作者
Alexandros Kyrtsos,Masahiko Matsubara,E. Bellotti
出处
期刊:Physical review
日期:2019-01-09
卷期号:99 (3)
被引量:16
标识
DOI:10.1103/physrevb.99.035201
摘要
We employ first-principles calculations in the formalism of standard and hybrid density functional theory to study the electronic and structural properties of wurtzite ${\text{Al}}_{x}{\text{Ga}}_{1\ensuremath{-}x}\text{N}$ alloys. We address the discrepancies observed in literature regarding essential electronic properties of these alloys and we investigate the dependence of these properties on the atomic ordering and composition. We show that the bowing parameter is significantly affected by the atomic ordering, ranging from zero to strong downward bowing. The effects of atomic ordering of the alloys on their band offset with respect to the pure phases are also investigated. Finally, using the effective band structure approach, we study the electronic band structure of the random alloys.
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