Atomic Disordering and Electron Band Structure in the Heusler Alloy CoTiSb

V. N. Uvarov; N. V. Uvarov; S. A. Bespalov; M. V. Nemoshkalenko

doi:10.15407/ujpe62.02.0106

Atomic Disordering and Electron Band Structure in the Heusler Alloy CoTiSb

Authors

V. N. Uvarov G.V. Kurdyumov Institute for Metal Physics, Nat. Acad. of Sci. of Ukraine
N. V. Uvarov G.V. Kurdyumov Institute for Metal Physics, Nat. Acad. of Sci. of Ukraine
S. A. Bespalov Presidium of the NAS of Ukraine
M. V. Nemoshkalenko G.V. Kurdyumov Institute for Metal Physics, Nat. Acad. of Sci. of Ukraine

DOI:

https://doi.org/10.15407/ujpe62.02.0106

Keywords:

band structure calculations, X-ray electron spectra, spintronics

Abstract

With the help of the Linearized Augmented Plane Wave (LAPW) method, the role of some structural types of CoTiSb alloy in the formation of its energy, spatial, spectral, and spin characteristics has been clarified. The ground state of CoTiSb alloy, which is characterized by the highest cohesive energy, is found to be realized in the case where atoms and vacancies are arranged like in the C1ba phase. Transitions to the L2ac and B2c phases with different arrangements of alloy components in their crystal lattices are accompanied by the emergence of high-energy metastable states. CoTiSb alloy in the ground state is a nonmagnetic insulator. The metastable phases transform into metals with spin-polarized electron states and magnetic moments mainly localized at cobalt atoms.

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Published

2018-12-16

How to Cite

Uvarov, V. N., Uvarov, N. V., Bespalov, S. A., & Nemoshkalenko, M. V. (2018). Atomic Disordering and Electron Band Structure in the Heusler Alloy CoTiSb. Ukrainian Journal of Physics, 62(2), 106. https://doi.org/10.15407/ujpe62.02.0106

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Issue

Vol. 62 No. 2 (2017)

Section

Atoms and molecules

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