4.5 Review

Best practices for first-principles simulations of epitaxial inorganic interfaces

期刊

JOURNAL OF PHYSICS-CONDENSED MATTER
卷 34, 期 23, 页码 -

出版社

IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac577b

关键词

DFT; electronic structure; epitaxial interfaces; inorganic interfaces

资金

  1. National Science Foundation (NSF) [OISE-1743717]
  2. US Department of Energy [DE-SC0019274]
  3. US Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
  4. U.S. Department of Energy (DOE) [DE-SC0019274] Funding Source: U.S. Department of Energy (DOE)

向作者/读者索取更多资源

Interfaces between materials can achieve properties and functionalities that are not present in either material alone. First principles simulations based on density functional theory (DFT) can elucidate the electronic and magnetic properties of interfaces and predict the structure and properties of candidate interfaces. However, simulations of interfaces can be complex and computationally expensive.
At an interface between two materials physical properties and functionalities may be achieved, which would not exist in either material alone. Epitaxial inorganic interfaces are at the heart of semiconductor, spintronic, and quantum devices. First principles simulations based on density functional theory (DFT) can help elucidate the electronic and magnetic properties of interfaces and relate them to the structure and composition at the atomistic scale. Furthermore, DFT simulations can predict the structure and properties of candidate interfaces and guide experimental efforts in promising directions. However, DFT simulations of interfaces can be technically elaborate and computationally expensive. To help researchers embarking on such simulations, this review covers best practices for first principles simulations of epitaxial inorganic interfaces, including DFT methods, interface model construction, interface structure prediction, and analysis and visualization tools.

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