Best practices for first-principles simulations of epitaxial inorganic interfaces

Dardzinski, Derek; Yu, Maituo; Moayedpour, Saeed; Marom, Noa

doi:10.1088/1361-648x/ac577b

Best practices for first-principles simulations of epitaxial inorganic interfaces

Journal Article · 01 April 2022 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648x/ac577b· OSTI ID:1979281

Dardzinski, Derek; Yu, Maituo; Moayedpour, Saeed;

Abstract 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.

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019274; AC02-05CH11231

OSTI ID:: 1979281

Journal Information:: Journal of Physics. Condensed Matter, Vol. 34, Issue 23; ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

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