Investigation of an Electronic Structure of SmMeO$_{3}$ (Me = V, Ni) Oxides by Means of X-Ray Electron Spectra and Band-Structure Calculations

Uvarov, V. M.; Mel’nyk, M. P.; Uvarov, M. V.; Nemoshkalenko, M.V.

doi:10.15407/mfint.36.11.1427

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“…Its -peak is superimposed with the corresponding component in the total electron density of states obtained for the C1b modification. This procedure of matching between the photoelectron spectra and the total electron density of states on the basis of their characteristic peaks is standard (see, e.g., works [16,17]). A mismatch obtained between the Fermi level positions that were determined either experimentally on the scale of valence electron binding energies ( ) or with the help of band structure calculations is caused by the fact that the excited states (a vacancy in the final state of the photoionization process) reveal themselves in the experimental case, whereas the calculation concerns the ground state of the compounds and gives underestimated values for the Fermi level energies.…”

Section: Discussion Of the Results Obtainedmentioning

confidence: 99%

Atomic Disordering and Electron Band Structure in the Heusler Alloy CoTiSb

Uvarov

Bespalov³

et al. 2017

Ukr. J. Phys.

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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 C1b phase. Transitions to the L2 and B2 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. K e y w o r d s: band structure calculations, X-ray electron spectra, spintronics.

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Section: Discussion Of the Results Obtainedmentioning

confidence: 99%