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Calculation and interpretation of classical turning surfaces in solids

Kaplan, Aaron D.; Clark, Stewart J.; Burke, Kieron; Perdew, John P.

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Authors

Aaron D. Kaplan

Kieron Burke

John P. Perdew



Abstract

Classical turning surfaces of Kohn–Sham potentials separate classically allowed regions (CARs) from classically forbidden regions (CFRs). They are useful for understanding many chemical properties of molecules but need not exist in solids, where the density never decays to zero. At equilibrium geometries, we find that CFRs are absent in perfect metals, rare in covalent semiconductors at equilibrium, but common in ionic and molecular crystals. In all materials, CFRs appear or grow as the internuclear distances are uniformly expanded. They can also appear at a monovacancy in a metal. Calculations with several approximate density functionals and codes confirm these behaviors. A classical picture of conduction suggests that CARs should be connected in metals, and disconnected in wide-gap insulators, and is confirmed in the limits of extreme compression and expansion. Surprisingly, many semiconductors have no CFR at equilibrium, a key finding for density functional construction. Nonetheless, a strong correlation with insulating behavior can still be inferred. Moreover, equilibrium bond lengths for all cases can be estimated from the bond type and the sum of the classical turning radii of the free atoms or ions.

Citation

Kaplan, A. D., Clark, S. J., Burke, K., & Perdew, J. P. (2021). Calculation and interpretation of classical turning surfaces in solids. npj Computational Materials, 7, Article 25. https://doi.org/10.1038/s41524-020-00479-0

Journal Article Type Article
Acceptance Date Dec 12, 2020
Online Publication Date Feb 1, 2021
Publication Date 2021
Deposit Date Jun 4, 2021
Publicly Available Date Jun 4, 2021
Journal npj Computational Materials
Electronic ISSN 2057-3960
Publisher Nature Research
Peer Reviewed Peer Reviewed
Volume 7
Article Number 25
DOI https://doi.org/10.1038/s41524-020-00479-0
Public URL https://durham-repository.worktribe.com/output/1247286

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http://creativecommons.org/licenses/by/4.0/

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This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.






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