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

A 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.We acknowledge the support by the Science Development Foundation under the President of the Republic of Azerbaijan (Grant No. EI F-BGM-4-RFTF1/2017-21/04/1-M-02), Russian Foundation for Basic Research (Grant No. 18-52-06009), the Basque Departamento de Educación, UPV/EHU (Grant No. IT-756-13), Spanish Ministerio de Economia y Competitividad (MINECO Grant No. FIS2016-75862-P), the Saint Petersburg State University grant for scientific investigations (Grant No.15.61.202.2015). M.M.O. acknowledges support by the Diputación Foral de Gipuzkoa (SAREA 2018 - RED 2018*, *Project No. 2018-CIEN-000025-01)