论文标题
识别固体中点缺陷的基态结构
Identifying the ground state structures of point defects in solids
论文作者
论文摘要
点缺陷是结晶材料的通用特征。它们的识别通常是通过将实验测量与理论模型结合在一起来解决的。但是，模拟缺陷的标准方法是，很容易缺少与理想化晶体学环境中与节能重建相关的基态原子构型。遗漏的基态损害了计算属性的准确性。为了解决此问题，我们报告了一种使用目标债券扭曲和嘎嘎作响的方法，可以有效地浏览缺陷配置格局。 Application of our workflow to a range of materials ($\rm CdTe$, $\rm GaAs$, $\rm Sb_2S_3$, $\rm Sb_2Se_3$, $\rm CeO_2$, $\rm In_2O_3$, $\rm ZnO$, anatase-$\rm TiO_2$) reveals symmetry breaking in each host crystal通过常规的局部最小化技术找不到这一点。点缺陷失真是由相关的物理化学因素分类的。我们证明了这些缺陷扭曲对衍生特性的影响，包括形成能，浓度和电荷过渡水平。我们的工作为定量建模不完善固体提供了一步。
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to missing the ground state atomic configurations associated with energy-lowering reconstructions from the idealised crystallographic environment. Missed ground states compromise the accuracy of calculated properties. To address this issue, we report an approach to efficiently navigate the defect configurational landscape using targeted bond distortions and rattling. Application of our workflow to a range of materials ($\rm CdTe$, $\rm GaAs$, $\rm Sb_2S_3$, $\rm Sb_2Se_3$, $\rm CeO_2$, $\rm In_2O_3$, $\rm ZnO$, anatase-$\rm TiO_2$) reveals symmetry breaking in each host crystal that is not found via conventional local minimisation techniques. The point defect distortions are classified by the associated physico-chemical factors. We demonstrate the impact of these defect distortions on derived properties, including formation energies, concentrations and charge transition levels. Our work presents a step forward for quantitative modelling of imperfect solids.
