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Electronic structure of metallic superlattices: Mo/V
Institute of Theoretical Physics, Chalmers University of Technology, Göteborg, Sweden.
Department of Physics, Chalmers University of Technology, Göteberg, Sweden.ORCID iD: 0000-0002-7023-4043
Department of Physics, Chalmers University of Technology, Göteberg, Sweden.
DPMC, Université de Genève, Switzerland.
1992 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 45, no 4, p. 1857-1868Article in journal (Refereed) Published
Abstract [en]

The electronic structure for a metallic superlattice system, Mo/V, has been calculated using the linear muffin-tin orbital method in the atomic-sphere approximation (ASA). Total energies have been calculated in the local-density approximation (LDA). Emphasis has been given to the electronic-density variation in these materials in order to understand hydrogen storage in metallic superlattices. It is found, within effective-medium theory, that the balance between charge transfer at the interfaces and volume changes of the constituents determines preferred hydrogen sites in Mo/V. Total-energy considerations favor a tetragonal distortion of the Mo/V superlattice over a cubic structure. Results for the LDA bands, charge transfer, and density of states are compared to other electronic-structure calculations of metallic superlattices, which gives rise to a consistent picture of electronic effects in these systems. The dependence of the results on the ASA is discussed. © 1992 The American Physical Society.

Place, publisher, year, edition, pages
American Physical Society, 1992. Vol. 45, no 4, p. 1857-1868
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:his:diva-22511DOI: 10.1103/physrevb.45.1857ISI: A1992HB92900039Scopus ID: 2-s2.0-0012084390OAI: oai:DiVA.org:his-22511DiVA, id: diva2:1756051
Available from: 2023-05-10 Created: 2023-05-10 Last updated: 2023-05-10Bibliographically approved

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Karlsson, Krister

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