Journal ArticleDOI
Electronic structure and x-ray magnetic circular dichroism in Heusler-type Fe2-xV1+xAl: First-principles calculations
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TLDR
In this paper, the electronic structure of Fe2�xV1+xAl upon changing the content x was theoretically investigated from first principles by using the fully relativistic Dirac linear-muffin-tin-orbital band structure method and the scalar-relativistic Korringa-Kohn- Rostoker method within the coherent potential approximation generalized to treat disorder in multicomponent complex alloys.Abstract:
Soft x-ray absorption spectra and their x-ray magnetic circular dichroism XMCD have been theoretically studied at the transition-metal L2,3 thresholds of the Heusler-type Fe2�xV1+xAl. The electronic structure of Fe2�xV1+xAl upon changing the content x was theoretically investigated from first principles by using the fully relativistic Dirac linear-muffin-tin-orbital band structure method and the scalar relativistic Korringa–Kohn– Rostoker method within the coherent potential approximation generalized to treat disorder in multicomponent complex alloys. Densities of valence states and spin and orbital magnetic moments are analyzed and discussed. The origin of the XMCD spectra in the Fe2�xV1+xAl compound is examined. The calculated results are compared to the experimental data. DOI: 10.1103/PhysRevB.77.134444read more
Citations
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Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe2VAl and Fe2VGa
TL;DR: In this article, structural and elastic properties as well as phonon dispersion relations of the Heusler-type alloys Fe2VAl and F2VGa are computed using density functional and density-functional perturbation t...
Journal ArticleDOI
Thermoelectricity in correlated narrow-gap semiconductors
TL;DR: In this article, a review of many-body effects, their microscopic origin, and their impact on thermoelectricity in correlated narrow-gap semiconductors is presented, focusing on intermetallics such as silicides, antimonides, skutterudites, and Heusler compounds.
Journal ArticleDOI
Thermoelectricity in correlated narrow-gap semiconductors.
TL;DR: A retrospective of the understanding of many-body effects, their microscopic origin, as well as their impact on thermoelectricity in correlated narrow-gap semiconductors, and a general classification of paramagnetic insulators are proposed.
Journal ArticleDOI
Electronic structure of the Heusler compound Fe2VAl and its point defects by ab initio calculations
TL;DR: In this paper, density functional-based first principles calculations are performed to study the electronic structure of Fe2VAl and the formation energy of the intrinsic point defects such as vacancies, antisites, and interstitials.
Journal ArticleDOI
Chemical pressure effect on the transport and electronic band structure of Fe2V1-xNbxAl
TL;DR: In this paper, the effects of partial substitution of Nb onto the V sites of the Fermi band were investigated by measuring the electrical resistivity, Seebeck coefficient, and thermal conductivity as a function of temperature.
References
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Widths of the atomic k–n7 levels
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