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- Papadia, S., et al.
(författare)
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Electronic structure of metallic superlattices : Mo/V
- 1992
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Ingår i: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 45:4, s. 1857-1868
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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