Quasiparticle Self‐Consistent GW Study of (Ga 1−x Al x ) 2 O 3 Alloys in Monoclinic and Corundum Structures
Quasiparticle Self‐Consistent GW Study of (Ga 1−x Al x ) 2 O 3 Alloys in Monoclinic and Corundum Structures
复制标题
单斜晶和刚玉结构 (Ga 1−x Al x ) 2 O 3 合金的准粒子自一致晶粒尺寸研究
DOI：
10.1002/pssb.201900317
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Lambrecht, Walter R.
中科院分区：
文献类型：
--
作者：
Ratnaparkhe, Amol;Lambrecht, Walter R.
对混合Ga-Al合金中能量最低的Ga_2 O_3和Al_2 O_3相的单斜相和双斜相结构的相对稳定性和形成能量进行了评价。研究发现，在单斜晶系中，Al对占据八面体位置表现出强烈的偏好。研究了交替位置对能带结构和总能量的影响。用准粒子自洽GW方法计算了能带结构。
The relative stability and energy of formation of monoclinic and corundum structures, which are, respectively, the lowest energy phases of Ga2O3and Al2O3, are evaluated for mixed Ga–Al alloys. It is found that in the monoclinic structure, Al shows a strong preference for occupying the octahedral sites. The effects of alternate sites on the band structure and total energy are investigated. The band structures are calculated in the quasiparticle self‐consistentGWapproach.