Magnesium acceptor in gallium nitride. II. Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of its dual nature and optical properties
Magnesium acceptor in gallium nitride. II. Koopmans-tuned Heyd-Scuseria-Ernzerhof hybrid functional calculations of its dual nature and optical properties
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氮化镓中的镁受体。
DOI：
10.1103/physrevb.97.205205
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发表时间：
2018
影响因子：
3.7
通讯作者：
M. Reshchikov
中科院分区：
文献类型：
--
作者：
D. Demchenko;I. Diallo;M. Reshchikov
氮化镓中镁受主的问题是，实验光致发光测量清楚地显示了浅缺陷态，而大多数理论预测倾向于局域极化子缺陷态。为了解决这一矛盾，我们使用Heyd-Scus eria-Ernzerhof(HSE)混合泛函计算了镁受体的性质，并对其进行了调整以满足广义库普曼条件。我们使用两个不同的测试用例来测试库普曼对GaN中缺陷计算的HSE调节：深态的镓空位和浅态的镁受主。所得到的HSE的参数化允许使用中性的缺陷态本征值来计算受主的光学性质，而不依赖于周期超晶胞中带电缺陷的修正。分析了缺陷的光学跃迁和振动性质，使缺陷的双重性质(浅缺陷和深缺陷)与实验测量的掺镁GaN样品的紫外光致发光谱相一致。
The problem of magnesium acceptor in gallium nitride is that experimental photoluminescence measurements clearly reveal a shallow defect state, while most theoretical predictions favor a localized polaronic defect state. To resolve this contradiction, we calculate properties of magnesium acceptor using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, tuned to fulfill the generalized Koopmans condition. We test Koopmans tuning of HSE for defect calculations in GaN using two contrasting test cases: a deep state of gallium vacancy and a shallow state of magnesium acceptor. The obtained parametrization of HSE allows calculations of optical properties of acceptors using neutral defect-state eigenvalues, without relying on corrections due to charged defects in periodic supercells. Optical transitions and vibrational properties ofdefect are analyzed to bring the dual (shallow and deep) nature of this defect into accord with experimental photoluminescence measurements of the ultraviolet band in Mg-doped GaN samples.
影响因子：
44.1
作者：
Freysoldt, Christoph;Grabowski, Blazej;Van de Walle, Chris G.
通讯作者：
Van de Walle, Chris G.