Influence of Crystal Structure and 3d Impurities on the Electronic Structure of the Topological Material Cd3As2

Abstract

This paper presents a theoretical study of the effects of crystal structure and Mn and Co substitutions for Cd on the electronic structure of the topological material Cd3As2. We have carried out density functional theory calculations of the band structure and density of states in tetragonal and cubic Cd3As2, as well as in Cd3 –xMnxAs2 and Cd3 –xCoxAs2 crystals. The results indicate that the band structure of the cubic Cd3As2 phase differs significantly from that of a Dirac semimetal, characteristic of the tetragonal phase. It has also been shown that, after Co substitution for 1/24 of the Cd atoms, the structure of the density of 3d electron states is similar to that of the density of states in the magnetic semiconductor Cd3 –xMnxAs2, with a characteristic minimum at the Fermi energy. At the same time, in the case of analogous Mn substitution for Cd, the density of d-electron states has no such minimum.