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

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Inorganic Materials Aims and scope

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.

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ACKNOWLEDGMENTS

This work was supported by the Federal Agency for Scientific Organizations of Russia, program 0033-2018-0001: Physics of Condensed Media. The computations in this study were performed using equipment at the Simulation and Data Processing Complex for Mega Class Research Systems Shared Research Facilities Center, Kurchatov Institute National Research Center; computational resources at the Joint Supercomputer Center, Russian Academy of Sciences; and the Uran supercomputer, Krasovskii Institute of Mathematics and Mechanics, Ural Branch, Russian Academy of Sciences. V.G. Yarzhemsky acknowledges the support of the Russian Foundation for Basic Research grant no. 16-02-00295.

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Authors and Affiliations

  1. Landau Institute for Theoretical Physics, Russian Academy of Sciences, pr. Akademika Semenova 1-A, , 142432, Chernogolovka, Moscow oblast, Russia

    N. M. Shchelkachev

  2. Vereshchagin Institute of High-Pressure Physics, Russian Academy of Sciences, Kaluzhskoe sh. 14, 108840, Troitsk, Moscow, Russia

    N. M. Shchelkachev

  3. Moscow Institute of Physics and Technology, Institutskii per. 9, , 141701, Dolgoprudnyi, Moscow oblast, Russia

    N. M. Shchelkachev & V. G. Yarzhemsky

  4. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninskii pr. 31, 119991, Moscow, Russia

    V. G. Yarzhemsky

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  1. N. M. Shchelkachev
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Correspondence to V. G. Yarzhemsky.

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Translated by O. Tsarev

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Shchelkachev, N.M., Yarzhemsky, V.G. Influence of Crystal Structure and 3d Impurities on the Electronic Structure of the Topological Material Cd3As2. Inorg Mater 54, 1093–1098 (2018). https://doi.org/10.1134/S0020168518110110

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