Stability, electronic and magnetic properties of Dirac semimetall Cd₃As₂, doped by manganese and chromium

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Abstract

Doping Dirac semimetals by magnetic atoms promises the development of new topological materials with broken time-reversal symmetry. According to the theoretical models, the unusual transport properties should be observed in such materials: negative magnetoresistance, π Aharonov–Bohm effect, quantum Hall effect and other ones. However, the real alloys are complex objects which differ in many ways from model representations. In this paper the stability and properties of two substitutional alloys are analysed by means of the first principles calculations: (Cd1–xMnx)3As2 and (Cd1–xCrx)3As2. The main difference between these two topological alloys is due to the type of doping: isovalent in case of Mn and non-isovalent in case of Cr. Our calculations show that the valence of doped atoms determines directly the position of the Fermi level and the nature of spin ordering in alloys under consideration, as well as the preservation of the Dirac cone in electron spectrum. The features found are of a regular nature and weakly depend on the details of the spatial arrangement of magnetic atoms in alloys.

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About the authors

E. T. Kulatov

Prokhorov General Physics Institute, Russian Academy of Sciences

Author for correspondence.
Email: kulatov@nsc.gpi.ru
Russian Federation, Moscow

Yu. A. Uspenskii

Lebedev Physical Institute, Russian Academy of Sciences

Email: uspenski@td.lpi.ru
Russian Federation, Moscow

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2. Fig. 1. Primitive cells: configuration 1 (a), configuration 2 (b) and the corresponding Brillouin zone (c) of the alloys (Cd1–xMnx)3As2 and (Cd1–xCrx)3As2. Cd atoms are shown in purple, As atoms in green, and Mn (or Cr) atoms in blue.

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3. Fig. 2. Electronic structure of the Cd₃As₂ DP: (a) – band structure of the compound along several directions of the ZB, (b) – density of electronic states (DES) of Cd₃As₂ near the Fermi level.

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4. Fig. 3. Density of states (DES) in the (Cd₁₋ₓMnₓ)₃As₂ alloy: on the left – configuration 1, on the right – configuration 2. The calculation results for different spin orderings are shown in the figures: (a) – NM state, (b) – FM state, (c) – AFM state. The partial contribution of non-magnetic Mn atoms is shown by the green line, Mn↑ atoms – by the red line, and Mn↓ – by the blue line. For the AFM state, the contributions of Mn↑ and Mn↓ correspond to the first Mn atom in the primitive cell of Cd₃As₂

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5. Fig. 4. Density of electron states (DES) in the alloy (Cd₁₋ₓCrₓ)₃As₂: on the left – configuration 1, on the right – configuration 2. The results of calculations for different spin orderings are shown in the figures: (a) – NM state, (b) – FM state, (c) – AFM state. The notations for the partial contributions of Cr atoms are similar to those used in Fig. 3.

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