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Energy dependence of exact muffin-tin-orbital structure constants
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 11Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2007. Vol. 75, no 11
Keyword [en]
electronic-structure calculations, greens-function method, correlated systems, potential model, band-structure, approximation, alloys
URN: urn:nbn:se:kth:diva-16499DOI: 10.1103/PhysRevB.75.115117ISI: 000245329600045ScopusID: 2-s2.0-33947255425OAI: diva2:334541
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Vitos, Levente
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