黄铜矿材料AgInSe $_2$和AuInSe $_2$的电子结构和相稳定性的屏蔽交换密度泛函理论描述
Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials AgInSe$_2$ and AuInSe$_2$
摘要：
我们提出了一个系统的评估的结构特性，电子态密度，电荷密度，和相稳定性性的AgInSe $_2$和AuInSe $_2$使用屏蔽交换混合密度泛函理论，并比较其性能的CuInSe $_2$。对于AgInSe $_2$，混合密度泛函理论适当地捕获几个实验测量的属性，包括带隙的增加和晶格畸变参数$u$的方向的变化相比，CuInSe $_2$。虽然AuInSe $_2$的电子性质尚未实验表征，但我们预测它是一种小间隙（$\approx 0.15$ eV）半导体。我们还提出了相稳定性的AgInSe $_2$和AuInSe $_2$根据屏蔽交换密度泛函理论，并比较结果的预测从传统的密度泛函理论，结果从几个在线材料数据库，和实验（如果可用）。与传统的密度泛函理论相比，混合泛函预测AgInSe $_2$的相稳定性与实验更好地吻合：在计算的形成周期的差异减少了约三分之一，从$\approx$ 0.20 eV/atom到$\approx$ 0.07 eV/atom，类似于CuInSe $_2$观察到的改善。我们进一步预测AuInSe $_2$不是一个稳定的相，并且只能在非平衡条件下存在。
英文摘要：
We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe$_2$ and AuInSe$_2$ using screened exchange hybrid density functional theory, and compare their properties to those of CuInSe$_2$. For AgInSe$_2$, hybrid density functional theory properly captures several experimentally measured properties, including the increase in the band gap and the change in the direction of the lattice distortion parameter $u$ in comparison to CuInSe$_2$. While the electronic properties of AuInSe$_2$ have not yet been experimentally characterized, we predict it to be a small gap ($\approx 0.15$ eV) semiconductor. We also present the phase stability of AgInSe$_2$ and AuInSe$_2$ according to screened-exchange density functional theory, and compare the results to predictions from conventional density functional theory, results tabulated from several online materials data repositories, and experiment (when available). In comparison to conventional density functional theory, the hybrid functional predicts phase stabilities of AgInSe$_2$ in better agreement with experiment: discrepancies in the calculated formation enthalpies are reduced by approximately a factor of three, from $\approx$ 0.20 eV/atom to $\approx$ 0.07 eV/atom, similar to the improvement observed for CuInSe$_2$. We further predict that AuInSe$_2$ is not a stable phase, and can only be present under non-equilibrium conditions.
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