晶体材料中点缺陷的第一性原理建模快速入门指南
Quick-start guide for first-principles modelling of point defects in crystalline materials
摘要：
缺陷影响所有晶体材料的性能和功能。例如，点缺陷参与对太阳能转换至关重要的电子（例如载流子产生和复合）和光学（例如吸收和发射）过程。通过带电缺陷的传输介导的固态扩散用于电化学能量存储。基于密度泛函理论的缺陷的第一性原理计算已被广泛用于补充，甚至验证，实验观察。在这本“快速入门指南”中，我们讨论了如何计算晶体材料中点缺陷的形成能的最佳实践，以及适用于探测与能源技术相关的结构和性能变化的分析技术。
英文摘要：
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical to solar energy conversion. Solid-state diffusion, mediated by the transport of charged defects, is used for electrochemical energy storage. First-principles calculations of defects based on density functional theory have been widely used to complement, and even validate, experimental observations. In this `quick-start guide', we discuss the best practice in how to calculate the formation energy of point defects in crystalline materials and analysis techniques appropriate to probe changes in structure and properties relevant across energy technologies.
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