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Energy dependence of exact muffin-tin-orbital structure constants
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0003-2832-3293
2007 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, nr 11Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We investigate the energy dependence of the exact muffin-tin-orbital slope matrix in the complex energy plane. Analytic expressions for the asymptotic behavior of the slope matrix and its first energy derivative for large imaginary energies are given. We demonstrate that a two-center Taylor type expansion of the slope matrix accurately reproduces the exact values within a complex energy range covering the usual energy window used in electronic structure calculations. As an application, we study the composition dependence of the lattice parameters of the MgY binary system, a candidate material for hydrogen storage applications.

sted, utgiver, år, opplag, sider
2007. Vol. 75, nr 11
Emneord [en]
electronic-structure calculations, greens-function method, correlated systems, potential model, band-structure, approximation, alloys
Identifikatorer
URN: urn:nbn:se:kth:diva-16499DOI: 10.1103/PhysRevB.75.115117ISI: 000245329600045Scopus ID: 2-s2.0-33947255425OAI: oai:DiVA.org:kth-16499DiVA, id: diva2:334541
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2020-01-30bibliografisk kontrollert

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