压缩晶格变形对锌氧化物GaN和InN带心能带性质的影响杂化密度泛函结果
The infuence of compressive lattice deformations on the zone-center energy band properties of zincblende GaN and InN. Hybrid density functional results
摘要：
采用第一性原理DFT+ HSE 06方法研究了静压和双轴压缩应变对GAN和InN的$Γ$点能态的影响.为了正确地再现两种化合物的能带隙的可接受的实验值，该过程包括HSE混合泛函中的修改的交换相关分数，从标准值$α=0.25$变为$α=0.43$（GAN）和$α=0.40$（InN）。在这种环境下，工作报告的导电和价带边缘的晶格变形的函数的变化。此外，我们提出了拟合的表达式描述的带隙和自旋轨道分裂能量的变化，由于晶胞尺寸修改。这些参数是描述InN/GaN基异质结电子和光学性质的主要输入量。
英文摘要：
We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the $Γ$-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce accepted experimental values of the energy band gap of both compounds, the procedure includes modified exchange-correlation fractions in the HSE hybrid functional, changing from the standard value $α=0.25$ to $α=0.43$ (GaN) and $α=0.40$ (InN). Within this environment, the work reports on the variation of conduction and valence band edges as functions of the lattice deformation. In addition, we present fitted expressions describing the change in the band gap and the spin-orbit splitting energy due to unit cell size modification. All these parameters are main input quantities in the description of electronic and optical properties of InN/GaN-based heterostructures.
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