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Enabling accurate first-principle calculations of electronic properties with a corrected k·p scheme
Department of Physics, University of Oslo, Norway.ORCID iD: 0000-0002-9050-5445
2017 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 134, p. 17-24Article in journal (Refereed) Published
Abstract [en]

A computationally inexpensive k·p-based interpolation scheme is developed that can extend the eigenvalues and momentum matrix elements of a sparsely sampled k-point grid into a densely sampled one. Dense sampling, often required to accurately describe transport and optical properties of bulk materials, can be demanding to compute, for instance, in combination with hybrid functionals in density functional theory (DFT) or with perturbative expansions beyond DFT such as the GW method. The scheme is based on solving the k·p method and extrapolating from multiple reference k-points. It includes a correction term that reduces the number of empty bands needed and ameliorates band discontinuities. We show how the scheme can be used to generate accurate band structures, density of states, and dielectric functions. Several examples are given, using traditional and hybrid functionals, with Si, TiNiSn, and Cu as model materials. We illustrate that d-electron and semi-core states, which are particular challenging for the k·p method, can be handled with the correction scheme if the sparse grid is not too sparse.

Place, publisher, year, edition, pages
Elsevier BV , 2017. Vol. 134, p. 17-24
Keywords [en]
Electronic structure, Density functional theory, · method, Brillouin zone sampling
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-357456DOI: 10.1016/j.commatsci.2017.03.017ISI: 000401043200003Scopus ID: 2-s2.0-85016288825OAI: oai:DiVA.org:kth-357456DiVA, id: diva2:1919166
Note

QC 20250218

Available from: 2024-12-07 Created: 2024-12-07 Last updated: 2025-02-18Bibliographically approved

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Persson, Clas

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  • de-DE
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