Electronic structure of metallic superlattices : Mo/V

• 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.

Subject headings

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

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