Quick-start guide for first-principles modelling of point defects in crystalline materials

Autor:	Kim, Sunghyun, Hood, Samantha N., Park, Ji-Sang, Whalley, Lucy D., Walsh, Aron
Rok vydání:	2020
Předmět:	Condensed Matter - Materials Science Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	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. Comment: 6 pages, 4 figures, and 1 table
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2005.01941 Zobrazit plný text záznamu View this record from Arxiv