Abstract
The electronic structures and optical-conductivity (OC) spectrum of the Fe2VAl Heusler alloy were calculated by using the tight-binding linear-muffin-tin-orbital method within the atomicsphere-approximation to investigate the effects of hybridization among neighboring atoms. When the degree of hybridization is appropriately reduced, the agreement between the experimental and the theoretical OC spectra is markedly improved. The pseudogap size is also reduced by half. Furthermore, the Fermi level (E F) lies on the sharply rising density-of-states edge if the hybridization is partially retained. This new position of the E F and the reduction of the pseudogap can successfully explain the contradictory results between the resistivity and the photoemission measurements. Theses results may indicate that the local-density approximation and/or generalized-gradient approximation cannot adequately treat the localization of 3d-electrons.
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Rhee, J.Y. Electronic structures and optical properties of Fe2VAl; effect of hybridization. Journal of the Korean Physical Society 63, 1975–1979 (2013). https://doi.org/10.3938/jkps.63.1975
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DOI: https://doi.org/10.3938/jkps.63.1975