- Physical Review Journals
All JournalsPhysics Magazine

Physical Review Research

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Doping topological Dirac semimetal with magnetic impurities: Electronic structure of Mn-doped Cd3As2

H. Ness1, I. A Leahy2, A. D. Rice2, D. Pashov1, K. Alberi2, and M. van Schilfgaarde2

PDF

Phys. Rev. Research 7, 033261 – Published 17 September, 2025

DOI: https://doi.org/10.1103/ww7d-qsg9

Abstract

The prospect of transforming a Dirac topological semimetal (TSM) into a Weyl TSM phase, following doping by magnetic impurities, is central to TSM applications. The magnetic field from polarized d levels of magnetic impurities produces a field with a sharp local structure. To what extent magnetic impurities act in the same manner as an applied field and what are the effects of such a field on the electronic structure of a Dirac TSM are the subject of this paper. We present electronic structure calculations of bulk Cd3As2 with substitutional doping of Mn impurities in the dilute alloy range. Quasiparticle GW (QSGW) ab initio electronic structure calculations are used in conjunction with k·p model Hamiltonian calculations. As expected, we observe the splitting of the Dirac points into pairs of Weyl points following the doping with Mn. We also show that the electronic structure of Mn-doped Cd3As2 can be emulated by the electronic structure of pristine Cd3As2 with an appropriate external magnetic field. Some properties of the conductivity of bulk Cd3As2 for different magnetic field orientations are also investigated. Our results inform future opportunities for unique device functionality based on band structure tuning not found in conventional magnetic Weyl TSM.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (50)

  1. N. P. Armitage, E. J. Mele, and A. Vishwanath, Weyl and Dirac semimetals in three-dimensional solids, Rev. Mod. Phys. 90, 015001 (2018).
  2. J. Li, Z. Zhang, C. Wang, H. Huang, B.-L. Gu, and W. Duan, Topological semimetals from the perspective of first-principles calculations, J. Appl. Phys. 128, 191101 (2020).
  3. T. Liang, Q. Gibson, M. N. Ali, M. Liu, R. J. Cava, and N. P. Ong, Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2, Nat. Mater. 14, 280 (2015).
  4. A.-Q. Wang, X.-G. Ye, D.-P. Yu, and Z.-M. Liao, Topological semimetal nanostructures: From properties to topotronics, ACS Nano 14, 3755 (2020).
  5. Q. L. He, T. L. Hughes, N. P. Armitage, Y. Tokura, and K. L. Wang, Topological spintronics and magnetoelectronics, Nat. Mater. 21, 15 (2022).
  6. B. A. Bernevig, C. Felser, and H. Beidenkopf, Progress and prospects in magnetic topological materials, Nature (London) 603, 41 (2022).
  7. W. J. Lee, Y. A. Salawu, H.-J. Kim, C. W. Jang, S. Kim, T. Ratcliff, R. G. Elliman, Z. Yue, X. Wang, S.-E. Lee, M.-H. Jung, J.-S. Rhyee, and S.-H. Choi, Possible permanent Dirac- to Weyl-semimetal phase transition by ion implantation, NPG Asia Mater. 14, 31 (2022).
  8. L.-L. Wang, N. H. Jo, B. Kuthanazhi, Y. Wu, R. J. McQueeney, A. Kaminski, and P. C. Canfield, Single pair of Weyl fermions in the half-metallic semimetal EuCd2As2, Phys. Rev. B 99, 245147 (2019).
  9. J.-Z. Ma et al., Spin fluctuation induced Weyl semimetal state in the paramagnetic phase of EuCd2As2, Sci. Adv. 5, eaaw4718 (2019).
  10. D. Santos-Cottin et al., EuCd2As2: A magnetic semiconductor, Phys. Rev. Lett. 131, 186704 (2023).
  11. Y. Shi, Z. Liu, L. A. Burnett, S. Lee, C. Hu, Q. Jiang, J. Cai, X. Xu, M. Li, C.-C. Chen, and J.-H. Chu, Absence of Weyl nodes in EuCd2As2 revealed by the carrier density dependence of the anomalous Hall effect, Phys. Rev. B 109, 125202 (2024).
  12. S. Nishihaya, A. Nakamura, M. Ohno, M. Kriener, Y. Watanabe, M. Kawasaki, and M. Uchida, Intrinsic insulating transport characteristics in low-carrier density EuCd2As2 films, Appl. Phys. Lett. 124, 023103 (2024).
  13. M. Neupane, S.-Y. Xu, R. Sankar, N. Alidoust, G. Bian, C. Liu, I. Belopolski, T.-R. Chang, H.-T. Jeng, H. Lin, A. Bansil, F. Chou, and M. Z. Hasan, Observation of a three-dimensional topological Dirac semimetal phase in high-mobility Cd3As2, Nat. Commun. 5, 3786 (2014).
  14. Z. K. Liu, J. Jiang, B. Zhou, Z. J. Wang, Y. Zhang, H. M. Weng, D. Prabhakaran, S.-K. Mo, H. Peng, P. Dudin, T. Kim, M. Hoesch, Z. Fang, X. Dai, Z. X. Shen, D. L. Feng, Z. Hussain, and Y. L. Chen, A stable three-dimensional topological Dirac semimetal Cd3As2, Nat. Mater. 13, 677 (2014).
  15. R. Xiao, J. T. Held, J. Rable, S. Ghosh, K. Wang, K. A. Mkhoyan, and N. Samarth, Challenges to magnetic doping of thin films of the Dirac semimetal Cd3As2, Phys. Rev. Mater. 6, 024203 (2022).
  16. H. Wang, J. Ma, Q. Wei, and J. Zhao, Mn doping effects on the gate-tunable transport properties of Cd3As2 films epitaxied on GaAs, J. Semicond. 41, 072903 (2020).
  17. E. Kulatov, Y. Uspenskii, L. Oveshnikov, A. Mekhiya, A. Davydov, A. Ril, S. Marenkin, and B. Aronzon, Electronic, magnetic and magnetotransport properties of Mn-doped Dirac semimetal Cd3As2, Acta Mater. 219, 117249 (2021).
  18. questaal code website, https://www.questaal.org.
  19. D. Pashov, S. Acharya, W. R. Lambrecht, J. Jackson, K. D. Belashchenko, A. Chantis, F. Jamet, and M. van Schilfgaarde, questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique, Comput. Phys. Commun. 249, 107065 (2020).
  20. S. V. Faleev, M. van Schilfgaarde, and T. Kotani, All-electron self-consistent GW approximation: Application to Si, MnO, and NiO, Phys. Rev. Lett. 93, 126406 (2004).
  21. M. van Schilfgaarde, T. Kotani, and S. Faleev, Quasiparticle self-consistent GW theory, Phys. Rev. Lett. 96, 226402 (2006).
  22. T. Kotani, M. van Schilfgaarde, and S. V. Faleev, Quasiparticle self-consistent GW method: A basis for the independent-particle approximation, Phys. Rev. B 76, 165106 (2007).
  23. Z. Wang, H. Weng, Q. Wu, X. Dai, and Z. Fang, Three-dimensional Dirac semimetal and quantum transport in Cd3As2, Phys. Rev. B 88, 125427 (2013).
  24. M. N. Ali, Q. Gibson, S. Jeon, B. B. Zhou, A. Yazdani, and R. J. Cava, The crystal and electronic structures of Cd3As2, the three-dimensional electronic analogue of graphene, Inorg. Chem. 53, 4062 (2014).
  25. A. Mosca Conte, O. Pulci, and F. Bechstedt, Electronic and optical properties of topological semimetal Cd3As2, Sci. Rep. 7, 45500 (2017).
  26. I. Crassee, R. Sankar, W.-L. Lee, A. Akrap, and M. Orlita, 3D Dirac semimetal Cd3As2: A review of material properties, Phys. Rev. Mater. 2, 120302 (2018).
  27. S. Yue, H. T. Chorsi, M. Goyal, T. Schumann, R. Yang, T. Xu, B. Deng, S. Stemmer, J. A. Schuller, and B. Liao, Soft phonons and ultralow lattice thermal conductivity in the Dirac semimetal Cd3As2, Phys. Rev. Res. 1, 033101 (2019).
  28. C. Brooks, M. van Schilfgaarde, D. Pashov, J. N. Nelson, K. Alberi, D. S. Dessau, and S. Lany, Band energy dependence of defect formation in the topological semimetal Cd3As2, Phys. Rev. B 107, 224110 (2023).
  29. S. Jeon, B. B. Zhou, A. Gyenis, B. E. Feldman, I. Kimchi, A. C. Potter, Q. D. Gibson, R. J. Cava, A. Vishwanath, and A. Yazdani, Landau quantization and quasiparticle interference in the three-dimensional Dirac semimetal Cd3As2, Nat. Mater. 13, 851 (2014).
  30. J. N. Nelson, I. A. Leahy, A. D. Rice, C. Brooks, G. Teeter, M. van Schilfgaarde, S. Lany, B. Fluegel, M. Lee, and K. Alberi, Direct link between disorder and magnetoresistance in topological semimetals, Phys. Rev. B 107, L220206 (2023).
  31. E. G. Maksimov, I. I. Maxin, S. Y. Savrasov, and Y. A. Uspenski, Excitation spectra of semiconductors and insulators: A density-functional approach to many-body theory, J. Phys.: Condens. Matter 1, 2493 (1989).
  32. M. van Schilfgaarde and M. I. Katsnelson, First-principles theory of nonlocal screening in graphene, Phys. Rev. B 83, 081409 (2011).
  33. M. Grüning, A. Marini, and A. Rubio, Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators, J. Chem. Phys. 124, 154108 (2006).
  34. S. Baidya and D. Vanderbilt, First-principles theory of the Dirac semimetal Cd3As2 under Zeeman magnetic field, Phys. Rev. B 102, 165115 (2020).
  35. Y. Du, B. Wan, D. Wang, L. Sheng, C.-G. Duan, and X. Wan, Dirac and Weyl semimetal in XYBi (X = Ba, Eu; Y = Cu, Ag and Au), Sci. Rep. 5, 14423 (2015).
  36. A. A. Burkov and L. Balents, Weyl semimetal in a topological insulator multilayer, Phys. Rev. Lett. 107, 127205 (2011).
  37. I. Panfilov, A. A. Burkov, and D. A. Pesin, Density response in Weyl metals, Phys. Rev. B 89, 245103 (2014).
  38. A. Bastin, C. Lewiner, O. Betbeder-Matibet, and P. Nozieres, Quantum oscillations of the Hall effect of a fermion gas with random impurity scattering, J. Phys. Chem. Solids 32, 1811 (1971).
  39. A. Crépieux and P. Bruno, Theory of the anomalous Hall effect from the Kubo formula and the Dirac equation, Phys. Rev. B 64, 014416 (2001).
  40. H. Bruus and K. Flensberg, Many-Body Quantum Theory in Condensed Matter Physics: An Introduction (Oxford University Press, Oxford, 2004).
  41. F. T. Vasko and O. E. Raichev, Quantum Kinetic Theory and Applications: Electrons, Photons, Phonons (Springer, New York, 2005).
  42. T. Morimoto and H. Aoki, Flow diagram of the longitudinal and Hall conductivities in ac regime in the disordered graphene quantum Hall system, J. Phys.: Conf. Ser. 400, 042047 (2012).
  43. M. Gradhand, D. V. Fedorov, F. Pientka, P. Zahn, I. Mertig, and B. L. Györffy, First-principle calculations of the Berry curvature of Bloch states for charge and spin transport of electrons, J. Phys.: Condens. Matter 24, 213202 (2012).
  44. O. V. Kotov and Y. E. Lozovik, Dielectric response and novel electromagnetic modes in three-dimensional Dirac semimetal films, Phys. Rev. B 93, 235417 (2016).
  45. J. Hofmann and S. Das Sarma, Surface plasmon polaritons in topological Weyl semimetals, Phys. Rev. B 93, 241402 (2016).
  46. O. V. Kotov and Y. E. Lozovik, Giant tunable nonreciprocity of light in Weyl semimetals, Phys. Rev. B 98, 195446 (2018).
  47. B. Zhao, C. Guo, C. A. C. Garcia, P. Narang, and S. Fan, Axion-field-enabled nonreciprocal thermal radiation in Weyl semimetals, Nano Lett. 20, 1923 (2020).
  48. B. Nabavi, S. J. Ghalekohneh, H. Ness, D. Pashov, M. van Schilfgaarde, I. A. Leahy, A. D. Rice, K. Alberi, and B. Zhao (unpublished).
  49. M. Smith, V. L. Quito, A. A. Burkov, P. P. Orth, and I. Martin, Theory for Cd3As2 thin films in the presence of magnetic fields, Phys. Rev. B 109, 155136 (2024).
  50. R. Winkler, Spin–Orbit Coupling Effects in Two-Dimensional Electron and Hole Systems (Springer, Berlin, 2003).

Outline

Information

Phys. Rev. Research 7, 033261– Published 17 September, 2025
  • Received 14 May 2025
  • Accepted 27 August 2025
Crossmark - Check for updates button
Creative Commons Logo

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation