论文标题
晶体材料中点缺陷的第一原理建模的快速启动指南
Quick-start guide for first-principles modelling of point defects in crystalline materials
论文作者
论文摘要
缺陷会影响所有晶体材料的特性和功能。例如，点缺陷参与电子（例如载体的产生和重组）和光学（例如吸收和发射）过程对太阳能转化至关重要的过程。通过电荷缺陷的运输介导的固态扩散用于电化学能量储存。基于密度功能理论的缺陷的第一原理计算已被广泛用于补充甚至验证实验观察结果。在此“快速启动指南”中，我们讨论了如何计算晶体材料和分析技术中点缺陷的形成能量的最佳实践，适合于探测能量技术中相关的结构和特性的变化。
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.
