Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys
Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys
复制标题
III-V 三元合金激发光谱的时变密度泛函理论计算
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
Yia
中科院分区：
文献类型：
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作者：
Z. Ning;C. Liang;Yia
采用含时密度泛函理论（TDDFT）在线性增广Slater型轨道（LASTO）基上和集团平均方法计算了任意浓度x$的III-V族三元合金的{色{红}激发}谱. TDDFT采用绝热亚广义梯度近似（mGGA）进行，其中包含动力学交换相关核（$f_{XC，00}（mathbf{q}）$）中的$1/q^2$奇异性作为$q
0$.我们发现，通过使用局域密度近似（LDA）得到的波函数，同时使用mGGA计算能带结构的自能校正，我们可以得到激发光谱的理论结果和实验数据之间的{color{red} good overall}一致。因此，我们的研究提供了一些见解的理论计算的半导体合金的光谱。
We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals (LASTO) basis and the cluster averaging method to compute the {color{red}excitation} spectra of III-V ternary alloys with arbitrary concentration $x$. The TDDFT was carried out with the use of adiabatic meta-generalized gradient approximation (mGGA), which contains the $1/q^2$ singularity in the dynamical exchange-correlation kernel ($f_{XC,00}(mathbf{q})$) as $q
ightarrow 0$. We found that by using wave functions obtained in local density approximation (LDA) while using mGGA to compute self-energy correction to the band structures, we can get {color{red} good overall} agreement between theoretical results and experimental data for the excitation spectra. Thus, our studies provide some insight into the theoretical calculation of optical spectra of semiconductor alloys.