卤化亚铜和卤化银的电子能带结构：全电子$GW$的数值精确研究
Electronic Band Structure of Cuprous and Silver Halides: a Numerically Accurate All-Electron $GW$ Study
摘要：
IB族金属卤化物（CuX和AgX，X=Cl、Br和I）由于其适当的光学和电子性质而被广泛用于光电子器件和光催化。第一性原理计算在精确预测其电子能带结构方面遇到了困难。在这里，我们研究了CuX和AgX与多体微扰理论在$GW$近似下，实施在全势能线性增广平面波（FP-LAPW）框架。通过比较用缺省LAPW基和用高能局域轨道（HLO）扩展的LAPW+ HLO基计算的准粒子能带结构，我们发现在这些材料的$GW$计算中，包含HLO对获得足够的数值精度是至关重要的.在基于半局域密度泛函近似的$GW_0$计算中使用LAPW+ HLO导致金属（Cu或Ag）$d$和X- $p$态之间的带隙和分裂的理论和实验之间的良好一致性。这表明，CuX和AgX的准粒子能带结构受到$GW$实现的数值精度的关键影响，类似于在ZnO中发现的[Jiang，H.; Blaha，P. Phys. Rev. B 2016，93，115203]。这项工作强调了数值精度的重要性，在描述的准粒子能带结构的材料与$d^{10}$电子配置的未占状态。
英文摘要：
Group IB metal halides (CuX and AgX, X=Cl, Br and I) are widely used in optoelectronic devices and photochemical catalysis due to their appropriate optical and electronic properties. First-principles calculations have confronted difficulties in accurately predicting their electronic band structures. Here we study CuX and AgX with many-body perturbation theory in the $GW$ approximation, implemented in the full-potential linearized augmented plane waves (FP-LAPW) framework. Comparing the quasi-particle band structures calculated with the default LAPW basis and the one extended by high-energy local orbitals (HLOs), denoted as LAPW+HLOs, we find that it is crucial to include HLOs to achieve sufficient numerical accuracy in $GW$ calculations of these materials. Using LAPW+HLOs in semi-local density functional approximation based $GW_0$ calculations leads to good agreement between theory and experiment for both band gaps and the splitting between metal (Cu or Ag) $d$ and X-$p$ states. It is indicated that quasi-particle band structures of CuX and AgX are crucially influenced by the numerical accuracy of $GW$ implementations, similar to what was found in ZnO [Jiang, H.; Blaha, P. Phys. Rev. B 2016, 93, 115203]. This work emphasizes the importance of numerical accuracy in the description of unoccupied states for quasi-particle band structure of materials with the $d^{10}$ electronic configuration.
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