DFT insights into surface properties of anti-perovskite 3D topological crystalline insulators: A case study of (001) surfaces of Ca3SnOShow others and affiliations
2021 (English)In: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 408, article id 127469Article in journal (Refereed) Published
Abstract [en]
In this letter density functional theory calculations are used for investigating the structural, energetic and electronic properties of CaSn- and Ca2O-terminated (001) surfaces of anti-perovskite Ca3SnO. Our calculations indicate larger structural changes in case of the CaSn-terminated (001) surface of Ca3SnO, however, both CaSn- and Ca2O-terminated surfaces of Ca3SnO are found to be energetically stable. The electronic properties of (001) surfaces of Ca3SnO are examined by taking spin-orbit coupling into account. Comparison of the simulated results of electronic properties for the two (001) surfaces of Ca3SnO with experimentally reported hole carrier densities observed in p-type polycrystalline samples show good agreement.
Place, publisher, year, edition, pages
Elsevier, 2021. Vol. 408, article id 127469
Keywords [en]
Inverse-perovskite, Topological insulator, Surface electronic phenomena, Density functional calculations
National Category
Condensed Matter Physics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-85094DOI: 10.1016/j.physleta.2021.127469ISI: 000658809700001Scopus ID: 2-s2.0-85107414900OAI: oai:DiVA.org:ltu-85094DiVA, id: diva2:1562329
Funder
Knut and Alice Wallenberg FoundationThe Kempe FoundationsSwedish Research Council, 2018-05973
Note
Validerad;2021;Nivå 2;2021-06-09 (alebob);
Finansiär: Higher Education Commission of Pakistan (7107/Punjab/NRPU/R&D/HEC/2017); “Research Centre of Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University
2021-06-082021-06-082021-06-14Bibliographically approved