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Electronic structure and dielectric function of Mn-Bi-Te layered compounds

AuthorsJahangirli, Zakir A.; Alizade, Elvin H.; Aliev, Ziya S.; Otrokov, M. M.; Ismayilova, Narmin A.; Mammadov, Samir N.; Amiraslanov, I. R.; Mamedov, Nazim T.; Orudjev, Guseyn; Babanly, M. B.; Shikin, Alexander M.; Chulkov, Eugene V. CSIC ORCID
Issue DateNov-2019
CitationJournal of Vacuum Science and Technology B:Nanotechnology and Microelectronics 37(6): 062910 (2019)
AbstractA comparative study of the electronic and optical properties of Mn-Bi-Te layered compounds was carried out using spectroscopic ellipsometry (SE) over a photon energy range of 0.7-6.5 eV at room temperature and density functional theory (DFT)-based first-principle calculations within the general gradient approximation with Hubbard like correction (GGA+U) and allowance for a spin-orbital coupling. The total energies of the above compounds in ferromagnetic (FM) and antiferromagnetic (AFM) spin configurations are obtained by taking the long-range van der Waals interaction into account. The stability of the AFM state of MnBiTe and MnBiTe over the corresponding FM counterpart is disclosed. The SE-based and calculated dielectric functions are compared. It is shown that interband optical transitions in the accessed photon energy range mainly occur between Mn 3d + Te 5p states of the valence band and Bi 6p + Te 5p with a small admixture of Mn 3d states of the conduction band.
Publisher version (URL)http://dx.doi.org/10.1116/1.5122702
Identifiersdoi: 10.1116/1.5122702
e-issn: 2166-2754
issn: 2166-2746
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