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Influence of Crystal Structure and 3d Impurities on the Electronic Structure of the Topological Material Cd3As2.
- Source :
- Inorganic Materials; Nov2018, Vol. 54 Issue 11, p1093-1098, 6p
- Publication Year :
- 2018
-
Abstract
- 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 Cd<subscript>3</subscript>As<subscript>2</subscript>. We have carried out density functional theory calculations of the band structure and density of states in tetragonal and cubic Cd<subscript>3</subscript>As<subscript>2</subscript>, as well as in Cd<subscript>3 -</subscript><subscript>x</subscript>Mn<subscript>x</subscript>As<subscript>2</subscript> and Cd<subscript>3 -</subscript><subscript>x</subscript>Co<subscript>x</subscript>As<subscript>2</subscript> crystals. The results indicate that the band structure of the cubic Cd<subscript>3</subscript>As<subscript>2</subscript> 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 Cd<subscript>3 -</subscript><subscript>x</subscript>Mn<subscript>x</subscript>As<subscript>2</subscript>, 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00201685
- Volume :
- 54
- Issue :
- 11
- Database :
- Complementary Index
- Journal :
- Inorganic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 133055978
- Full Text :
- https://doi.org/10.1134/S0020168518110110