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<p>According to theoretical models, the doping of a Dirac semimetal with magnetic atoms splits the Dirac cone into two Weyl cones, thus forming a magnetic Weyl semimetal attractive for applications. In this work, such phenomenon is investigated ab initio on an example of the Cd<sub>3</sub>As<sub>2</sub> Dirac semimetal doped with Cr, Mn, and Fe. For the cases of ferromagnetic and antiferromagnetic ordering in (Cd<sub>1‒<i>x</i></sub>M<sub><i>x</i></sub>)<sub>3</sub>As<sub>2</sub> alloys (M = Cr, Mn, Fe), the band structure, Fermi surface, electron velocity at the Fermi level, and the Drude plasma frequency are calculated, and the relaxation time in the limit <i>T</i> → 0 K is estimated. The calculations demonstrate that one Weyl cone in ferromagnetic alloys is usually destroyed due to the hybridization of electronic states of Cd<sub>3</sub>As<sub>2</sub> with M 3<i>d</i> orbitals. The condition for the conservation of the second Weyl cone is its falling into an energy window free of M 3<i>d</i> states. The existence of such windows is closely related to the energy and filling of 3<i>d</i><InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11448_2025_4218_Article_IEq1.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="14" /> </InlineMediaObject> <EquationSource Format="TEX">\( \uparrow \)</EquationSource> <!--JETPLet2560596Kulatov-m1--> </InlineEquation> and 3<i>d</i>↓ bands of M atoms, the type of spin ordering (ferro- or antiferromagnetic), and the chemical composition of the alloy. In particular, such windows are absent in antiferromagnetic alloys, except the case of M = Mn. The estimates show that the Weyl cone, if preserved, dominates in the transport properties of (Cd<sub>1‒<i>x</i></sub>M<sub><i>x</i></sub>)<sub>3</sub>As<sub>2</sub>, which agrees with the available experimental results.</p>

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Magnetic Topological Alloys Based on the Cd3As2 Dirac Semimetal: Doping with Cr, Mn, and Fe

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  • 发表日期：

    2025年5月1日

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  • E. T. Kulatov,
  • Yu. A. Uspenskii,
  • K. I. Kugel

摘要

According to theoretical models, the doping of a Dirac semimetal with magnetic atoms splits the Dirac cone into two Weyl cones, thus forming a magnetic Weyl semimetal attractive for applications. In this work, such phenomenon is investigated ab initio on an example of the Cd3As2 Dirac semimetal doped with Cr, Mn, and Fe. For the cases of ferromagnetic and antiferromagnetic ordering in (Cd1‒xMx)3As2 alloys (M = Cr, Mn, Fe), the band structure, Fermi surface, electron velocity at the Fermi level, and the Drude plasma frequency are calculated, and the relaxation time in the limit T → 0 K is estimated. The calculations demonstrate that one Weyl cone in ferromagnetic alloys is usually destroyed due to the hybridization of electronic states of Cd3As2 with M 3d orbitals. The condition for the conservation of the second Weyl cone is its falling into an energy window free of M 3d states. The existence of such windows is closely related to the energy and filling of 3d \( \uparrow \) and 3d↓ bands of M atoms, the type of spin ordering (ferro- or antiferromagnetic), and the chemical composition of the alloy. In particular, such windows are absent in antiferromagnetic alloys, except the case of M = Mn. The estimates show that the Weyl cone, if preserved, dominates in the transport properties of (Cd1‒xMx)3As2, which agrees with the available experimental results.