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.

中文翻译：

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晶体材料中点缺陷的第一性原理建模快速入门指南

缺陷会影响所有晶体材料的特性和功能。例如，点缺陷参与了对太阳能转换至关重要的电子过程（例如，载流子的产生和复合）和光学过程（例如，吸收和发射）。由带电缺陷的传输介导的固态扩散被用于电化学能量存储。基于密度泛函理论的缺陷第一性原理计算已广泛用于补充甚至验证实验观察结果。在此“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究跨能源技术相关的结构和性能变化的分析技术。