Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

Impact of strong electronic correlations on altermagnets: The case of NiS2

Ina Park1, Turan Birol2, Antoine Georges3,1,4,5, and Rafael M. Fernandes6,7

Phys. Rev. Materials 10, 054415 – Published 20 May, 2026

DOI: https://doi.org/10.1103/pgp6-zlh8

Abstract

One of the distinguishing features of an altermagnet is that its spin-up and spin-down bands display a nodal momentum-dependent splitting even in the absence of spin-orbit coupling. While this property has been investigated in many weakly correlated altermagnetic materials, the impact of strong electron-electron interactions on the spin-dependent electronic structure has remained underexplored, particularly in metals. Here, we propose NiS2 as a prototypical strongly correlated metallic altermagnet. While at ambient pressure this compound is an altermagnetic Mott insulator, it undergoes a pressure-driven metal-insulator transition (MIT) while maintaining its altermagnetic ordered phase. By systematically comparing density functional theory (DFT), DFT+U, and DFT+DMFT (dynamical mean-field theory)  calculations on the metallic altermagnetic phase near the MIT, we disentangle how strong static and dynamic correlations modify the electronic structure. Specifically, the spin splitting of the bands is modified not only through the enhancement of the local magnetic moment caused by static correlations, but also by the momentum-dependent bandwidth renormalization caused by dynamic correlations. Moreover, dynamic electronic correlations cause a pronounced lifetime asymmetry between the spin-up and spin-down quasiparticles, an effect that is amplified by the particle-hole asymmetry promoted by Hund's correlations. Our results not only shed light on the rich landscape of correlation effects in metallic altermagnets, but they also establish NiS2 as a platform to investigate the interplay between Mott and Hund physics and altermagnetic order.

Physics Subject Headings (PhySH)

Collections

This article appears in the following collection:

Altermagnetic and Related Materials

Editors of Physical Review Materials are pleased to present the Collection on Altermagnetic and Related Materials, highlighting cutting-edge advances in theoretical and experimental identification of novel altermagnetic materials, their properties, and their potential applications. The Collection is being guest-edited by Kirill Belashchenko of the University of Nebraska-Lincoln (USA), Cheng Song of Tsinghua University (China), and Peter Wadley of The University of Nottingham (UK). Every article published in this collection underwent a rigorous peer review process, adhering to the same high standards applied to all papers. The Physical Review Materials editorial team managed the peer review and made all editorial decisions.

Article Text

References (98)

  1. L. Šmejkal, J. Sinova, and T. Jungwirth, Beyond conventional ferromagnetism and antiferromagnetism: A phase with nonrelativistic spin and crystal rotation symmetry, Phys. Rev. X 12, 031042 (2022).
  2. L. Šmejkal, J. Sinova, and T. Jungwirth, Emerging research landscape of altermagnetism, Phys. Rev. X 12, 040501 (2022).
  3. T. Jungwirth, J. Sinova, R. M. Fernandes, Q. Liu, H. Watanabe, S. Murakami, S. Nakatsuji, and L. Šmejkal, Symmetry, microscopy and spectroscopy signatures of altermagnetism, Nature 649, 837 (2026).
  4. L. Šmejkal, R. González-Hernández, T. Jungwirth, and J. Sinova, Crystal time-reversal symmetry breaking and spontaneous Hall effect in collinear antiferromagnets, Sci. Adv. 6, eaaz8809 (2020).
  5. S. Bhowal and N. A. Spaldin, Ferroically ordered magnetic octupoles in d-wave altermagnets, Phys. Rev. X 14, 011019 (2024).
  6. H. Schiff, P. McClarty, J. G. Rau, and J. Romhanyi, Collinear altermagnets and their Landau theories, Phys. Rev. Res. 7, 033301 (2025).
  7. R. M. Fernandes, V. S. de Carvalho, T. Birol, and R. G. Pereira, Topological transition from nodal to nodeless Zeeman splitting in altermagnets, Phys. Rev. B 109, 024404 (2024).
  8. Y. Fang, J. Cano, and S. A. A. Ghorashi, Quantum geometry induced nonlinear transport in altermagnets, Phys. Rev. Lett. 133, 106701 (2024).
  9. M. Roig, A. Kreisel, Y. Yu, B. M. Andersen, and D. F. Agterberg, Minimal models for altermagnetism, Phys. Rev. B 110, 144412 (2024).
  10. L. Attias, A. Levchenko, and M. Khodas, Intrinsic anomalous Hall effect in altermagnets, Phys. Rev. B 110, 094425 (2024).
  11. M. Dürrnagel, H. Hohmann, A. Maity, J. Seufert, M. Klett, L. Klebl, and R. Thomale, Altermagnetic phase transition in a Lieb metal, Phys. Rev. Lett. 135, 036502 (2025).
  12. D. S. Antonenko, R. M. Fernandes, and J. W. F. Venderbos, Mirror Chern bands and Weyl nodal loops in altermagnets, Phys. Rev. Lett. 134, 096703 (2025).
  13. T. Jungwirth, J. Sinova, P. Wadley, D. Kriegner, H. Reichlova, F. Krizek, H. Ohno, and L. Smejkal, Altermagnetic spintronics, arXiv:2508.09748.
  14. L. Bai, W. Feng, S. Liu, L. Šmejkal, Y. Mokrousov, and Y. Yao, Altermagnetism: Exploring new frontiers in magnetism and spintronics, Adv. Funct. Mater. 34, 2409327 (2024).
  15. T. Jungwirth, R. M. Fernandes, E. Fradkin, A. H. MacDonald, J. Sinova, and L. Šmejkal, Altermagnetism: An unconventional spin-ordered phase of matter, Newton 1, 100162 (2025).
  16. I. I. Mazin, K. Koepernik, M. D. Johannes, R. González-Hernández, and L. Šmejkal, Prediction of unconventional magnetism in doped FeSb2, Proc. Natl. Acad. Sci. USA 118, e2108924118 (2021).
  17. Y. Guo, H. Liu, O. Janson, I. C. Fulga, J. van den Brink, and J. I. Facio, Spin-split collinear antiferromagnets: A large-scale ab-initio study, Mater. Today Phys. 32, 100991 (2023).
  18. Z.-F. Gao, S. Qu, B. Zeng, Y. Liu, J.-R. Wen, H. Sun, P.-J. Guo, and Z.-Y. Lu, AI-accelerated discovery of altermagnetic materials, Natl. Sci. Rev. 12, nwaf066 (2025).
  19. I. Mazin, R. González-Hernández, and L. Šmejkal, Induced monolayer altermagnetism in MnP(S,Se)3 and FeSe, arXiv:2309.02355.
  20. R. Jaeschke-Ubiergo, V. K. Bharadwaj, T. Jungwirth, L. Šmejkal, and J. Sinova, Supercell altermagnets, Phys. Rev. B 109, 094425 (2024).
  21. X. Wan, S. Mandal, Y. Guo, and K. Haule, High-throughput search for metallic altermagnets by embedded dynamical mean field theory, Phys. Rev. Lett. 135, 106501 (2025).
  22. J. Sødequist and T. Olsen, Two-dimensional altermagnets from high throughput computational screening: Symmetry requirements, chiral magnons, and spin-orbit effects, Appl. Phys. Lett. 124, 182409 (2024).
  23. A. Smolyanyuk, L. Šmejkal, and I. I. Mazin, A tool to check whether a symmetry-compensated collinear magnetic material is antiferro-or altermagnetic, SciPost Phys. Codebases 30 (2024).
  24. Y. Che, H. Lv, X. Wu, and J. Yang, Realizing altermagnetism in two-dimensional metal–organic framework semiconductors with electric-field-controlled anisotropic spin current, Chem. Sci. 15, 13853 (2024).
  25. Y. Che, H. Lv, X. Wu, and J. Yang, Bilayer metal-organic framework altermagnets with electrically tunable spin-split valleys, J. Am. Chem. Soc. 147, 14806 (2025).
  26. R. Bhattarai, P. Minch, and T. D. Rhone, High-throughput screening of altermagnetic materials, Phys. Rev. Mater. 9, 064403 (2025).
  27. M. Gu, Y. Liu, H. Zhu, K. Yananose, X. Chen, Y. Hu, A. Stroppa, and Q. Liu, Ferroelectric switchable altermagnetism, Phys. Rev. Lett. 134, 106802 (2025).
  28. X. Duan, J. Zhang, Z. Zhu, Y. Liu, Z. Zhang, I. Žutić, and T. Zhou, Antiferroelectric altermagnets: Antiferroelectricity alters magnets, Phys. Rev. Lett. 134, 106801 (2025).
  29. L. Šmejkal, Altermagnetic multiferroics and altermagnetoelectric effect, arXiv:2411.19928.
  30. S. Reimers, L. Odenbreit, L. Šmejkal, V. N. Strocov, P. Constantinou, A. B. Hellenes, R. J. Ubiergo, W. H. Campos, V. K. Bharadwaj, A. Chakraborty, T. Denneulin, W. Shi, R. E. Dunin-Borkowski, S. Das, M. Kläui, J. Sinova, and M. Jourdan, Direct observation of altermagnetic band splitting in CrSb thin films, Nat. Commun. 15, 2116 (2024).
  31. C. Li, M. Hu, Z. Li, Y. Wang, W. Chen, B. Thiagarajan, M. Leandersson, C. Polley, T. Kim, H. Liu, C. Fulga, M. G. Vergniory, O. Janson, O. Tjernberg, and J. van den Brink, Topological Weyl altermagnetism in CrSb, Commun. Phys. 8, 311 (2025).
  32. J. Ding, Z. Jiang, X. Chen, Z. Tao, Z. Liu, T. Li, J. Liu, J. Sun, J. Cheng, J. Liu, Y. Yang, R. Zhang, L. Deng, W. Jing, Y. Huang, Y. Shi, M. Ye, S. Qiao, Y. Wang, Y. Guo, et al., Large band splitting in g-Wave altermagnet CrSb, Phys. Rev. Lett. 133, 206401 (2024).
  33. G. Yang, Z. Li, S. Yang, J. Li, H. Zheng, W. Zhu, Z. Pan, Y. Xu, S. Cao, W. Zhao, A. Jana, J. Zhang, M. Ye, Y. Song, L.-H. Hu, L. Yang, J. Fujii, I. Vobornik, M. Shi, H. Yuan, et al., Three-dimensional mapping of the altermagnetic spin splitting in CrSb, Nat. Commun. 16, 1442 (2025).
  34. W. Lu, S. Feng, Y. Wang, D. Chen, Z. Lin, X. Liang, S. Liu, W. Feng, K. Yamagami, J. Liu, C. Felser, Q. Wu, and J. Ma, Signature of topological surface bands in altermagnetic Weyl semimetal CrSb, Nano Lett. 25, 7343 (2025).
  35. B. Jiang, M. Hu, J. Bai, Z. Song, C. Mu, G. Qu, W. Li, W. Zhu, H. Pi, Z. Wei, Y.-J. Sun, Y. Huang, X. Zheng, Y. Peng, L. He, S. Li, J. Luo, Z. Li, G. Chen, H. Li, et al., A metallic room-temperature d-wave altermagnet, Nat. Phys. 21, 754 (2025).
  36. F. Zhang, X. Cheng, Z. Yin, C. Liu, L. Deng, Y. Qiao, Z. Shi, S. Zhang, J. Lin, Z. Liu, M. Ye, Y. Huang, X. Meng, C. Zhang, T. Okuda, K. Shimada, S. Cui, Y. Zhao, G.-H. Cao, S. Qiao, et al., Crystal-symmetry-paired spin–valley locking in a layered room-temperature metallic altermagnet candidate, Nat. Phys. 21, 760 (2025).
  37. I. Mazin, Altermagnetism in MnTe: Origin, predicted manifestations, and routes to detwinning, Phys. Rev. B 107, L100418 (2023).
  38. S. Lee, S. Lee, S. Jung, J. Jung, D. Kim, Y. Lee, B. Seok, J. Kim, B. G. Park, L. Šmejkal, C.-J. Kang, and C. Kim, Broken Kramers' degeneracy in altermagnetic MnTe, Phys. Rev. Lett. 132, 036702 (2024).
  39. T. Osumi, S. Souma, T. Aoyama, K. Yamauchi, A. Honma, K. Nakayama, T. Takahashi, K. Ohgushi, and T. Sato, Observation of a giant band splitting in altermagnetic MnTe, Phys. Rev. B 109, 115102 (2024).
  40. J. Krempaský, L. Šmejkal, S. W. D'Souza, M. Hajlaoui, G. Springholz, K. Uhlířová, F. Alarab, P. C. Constantinou, V. Strocov, D. Usanov, W. R. Pudelko, R. González-Hernández, A. Birk Hellenes, Z. Jansa, H. Reichlová, Z. Šobáň, R. D. Gonzalez Betancourt, P. Wadley, J. Sinova, D. Kriegner, et al., Altermagnetic lifting of Kramers spin degeneracy, Nature (London) 626, 517 (2024).
  41. O. J. Amin, A. Dal Din, E. Golias, Y. Niu, A. Zakharov, S. C. Fromage, C. J. B. Fields, S. L. Heywood, R. B. Cousins, F. Maccherozzi, J. Krempaský, J. H. Dil, D. Kriegner, B. Kiraly, R. P. Campion, A. W. Rushforth, K. W. Edmonds, S. S. Dhesi, L. Šmejkal, T. Jungwirth, et al., Nanoscale imaging and control of altermagnetism in MnTe, Nature (London) 636, 348 (2024).
  42. C.-C. Wei, X. Li, S. Hatt, X. Huai, J. Liu, B. Singh, K.-M. Kim, R. M. Fernandes, P. Cardon, L. Zhao, T. T. Tran, B. A. Frandsen, K. S. Burch, F. Liu, and H. Ji, La2O3Mn2Se2: A correlated insulating layered d-wave altermagnet, Phys. Rev. Mater. 9, 024402 (2025).
  43. L. Garcia-Gassull, A. Razpopov, P. P. Stavropoulos, I. I. Mazin, and R. Valentí, Microscopic origin of the magnetic interactions and their experimental signatures in altermagnetic La2O3Mn2Se2, npj Spintron. 4, 9 (2026).
  44. P.-H. Chang, I. I. Mazin, and K. D. Belashchenko, Inverse Lieb materials: Altermagnetism and more, arXiv:2508.04839.
  45. F. Ferrari and R. Valentí, Altermagnetism on the Shastry-Sutherland lattice, Phys. Rev. B 110, 205140 (2024).
  46. S. Iguchi, H. Kobayashi, Y. Ikemoto, T. Furukawa, H. Itoh, S. Iwai, T. Moriwaki, and T. Sasaki, Magneto-optical spectra of an organic antiferromagnet as a candidate for an altermagnet, Phys. Rev. Res. 7, 033026 (2025).
  47. F. Bernardini, M. Fiebig, and A. Cano, Ruddlesden–Popper and perovskite phases as a material platform for altermagnetism, J. Appl. Phys. 137, 103903 (2025).
  48. M. Naka, Y. Motome, and H. Seo, Altermagnetic perovskites, npj Spintron. 3, 1 (2025).
  49. J. A. Sobral, S. Mandal, and M. S. Scheurer, Fractionalized altermagnets: From neighboring and altermagnetic spin-liquids to fractionalized spin-orbit coupling, Phys. Rev. Res. 7, 023152 (2025) 7.
  50. S. Giuli, C. Mejuto-Zaera, and M. Capone, Altermagnetism from interaction-driven itinerant magnetism, Phys. Rev. B 111, L020401 (2025).
  51. Z. Ouyang, P.-J. Guo, R.-Q. He, and Z.-Y. Lu, Strongly correlated altermagnet CaCrO3, arXiv:2507.14081.
  52. N. Sicheler, R. Raimondi, G. Sangiovanni, and L. Del Re, Optically tunable spin transport in bilayer altermagnetic Mott insulators, arXiv:2508.06938.
  53. L. Del Re, Dirac points and topological phases in correlated altermagnets, Phys. Rev. Res. 7, 033234 (2025).
  54. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions, Rev. Mod. Phys. 68, 13 (1996).
  55. M. Imada, A. Fujimori, and Y. Tokura, Metal-insulator transitions, Rev. Mod. Phys. 70, 1039 (1998).
  56. A. Georges and G. Kotliar, The hund-metal path to strong electronic correlations, Phys. Today 77(4), 46 (2024).
  57. Y. Nishihara, S. Ogawa, and S. Waki, Mössbauer study of Ni0.995Fe0.00557S2—magnetic structure of NiS2, J. Phys. Soc. Jpn. 39, 63 (1975).
  58. K. Kikuchi, T. Miyadai, T. Fukui, H. Itô, and K. Takizawa, Spin structure and magnetic properties of NiS2, J. Phys. Soc. Jpn. 44, 410 (1978).
  59. M. Matsuura, Y. Endoh, H. Hiraka, K. Yamada, A. S. Mishchenko, N. Nagaosa, and I. V. Solovyev, Classical and quantum spin dynamics in the fcc antiferromagnet NiS2 with frustration, Phys. Rev. B 68, 094409 (2003).
  60. S. Yano, D. Louca, J. Yang, U. Chatterjee, D. E. Bugaris, D. Y. Chung, L. Peng, M. Grayson, and M. G. Kanatzidis, Magnetic structure of NiS2xSex, Phys. Rev. B 93, 024409 (2016).
  61. Y. Yu, T. Shishidou, S. Sumita, M. Weinert, and D. F. Agterberg, Spin–orbit enabled unconventional Stoner magnetism, Proc. Natl. Acad. Sci. USA 121, e2411038121 (2024).
  62. F. Gautier, G. Krill, M. Lapierre, P. Panissod, C. Robert, G. Czjzek, J. Fink, and H. Schmidt, Existence of an antiferromagnetic metallic phase (AFM) in the NiS2xSex system with pyrite structure, Phys. Lett. A 53, 31 (1975).
  63. S. Ogawa, Magnetic properties of 3d transition-metal dichalcogenides with the pyrite structure, J. Appl. Phys. 50, 2308 (1979).
  64. M. Matsuura, H. Hiraka, K. Yamada, and Y. Endoh, Magnetic phase diagram and metal-insulator transition of NiS2xSex, J. Phys. Soc. Jpn. 69, 1503 (2000).
  65. S. Miyasaka, H. Takagi, Y. Sekine, H. Takahashi, N. Môri, and R. J. Cava, Metal-insulator transition and itinerant antiferromagnetism in NiS2xSex pyrite, J. Phys. Soc. Jpn. 69, 3166 (2000).
  66. P. G. Niklowitz, P. L. Alireza, M. J. Steiner, G. G. Lonzarich, D. Braithwaite, G. Knebel, J. Flouquet, and J. A. Wilson, Unconventional resistivity at the border of metallic antiferromagnetism in NiS2, Phys. Rev. B 77, 115135 (2008).
  67. A. Perucchi, C. Marini, M. Valentini, P. Postorino, R. Sopracase, P. Dore, P. Hansmann, O. Jepsen, G. Sangiovanni, A. Toschi, et al., Pressure and alloying effects on the metal to insulator transition in NiS2xSex studied by infrared spectroscopy, Phys. Rev. B 80, 073101 (2009).
  68. S. Friedemann, H. Chang, M. Gamża, P. Reiss, X. Chen, P. Alireza, W. Coniglio, D. Graf, S. Tozer, and F. Grosche, Large Fermi surface of heavy electrons at the border of mott insulating state in NiS2, Sci. Rep. 6, 25335 (2016).
  69. V. I. Anisimov, F. Aryasetiawan, and A. Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA + U method, J. Phys.: Condens. Matter 9, 767 (1997).
  70. A. Carta, I. Timrov, P. Mlkvik, A. Hampel, and C. Ederer, Explicit demonstration of the equivalence between DFT + U and the Hartree-Fock limit of DFT + DMFT, Phys. Rev. Res. 7, 013289 (2025).
  71. A. Y. Matsuura, H. Watanabe, C. Kim, S. Doniach, Z.-X. Shen, T. Thio, and J. W. Bennett, Metal-insulator transition in NiS2xSex and the local impurity self-consistent approximation model, Phys. Rev. B 58, 3690 (1998).
  72. B. G. Jang, G. Han, I. Park, D. Kim, Y. Y. Koh, Y. Kim, W. Kyung, H.-D. Kim, C.-M. Cheng, K.-D. Tsuei, et al., Direct observation of kink evolution due to Hund's coupling on approach to metal-insulator transition in NiS2xSex, Nat. Commun. 12, 1208 (2021).
  73. E. Day-Roberts, R. M. Fernandes, and T. Birol, Gating-induced Mott transition in NiS2, Phys. Rev. B 107, 085150 (2023).
  74. I. Park, B. G. Jang, D. W. Kim, J. H. Shim, and G. Kotliar, Clean realization of Hund's physics near the Mott transition: NiS2 under pressure, Phys. Rev. B 109, 045146 (2024).
  75. C. Schuster, M. Gatti, and A. Rubio, Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods, Eur. Phys. J. B 85, 325 (2012).
  76. K. Haule, C.-H. Yee, and K. Kim, Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn5, CeCoIn5, and CeRhIn5, Phys. Rev. B 81, 195107 (2010).
  77. K. Haule and T. Birol, Free energy from stationary implementation of the DFT + DMFT functional, Phys. Rev. Lett. 115, 256402 (2015).
  78. A. I. Lichtenstein and M. I. Katsnelson, Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach, Phys. Rev. B 57, 6884 (1998).
  79. G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, Electronic structure calculations with dynamical mean-field theory, Rev. Mod. Phys. 78, 865 (2006).
  80. H. C. Xu, Y. Zhang, M. Xu, R. Peng, X. P. Shen, V. N. Strocov, M. Shi, M. Kobayashi, T. Schmitt, B. P. Xie, and D. L. Feng, Direct observation of the bandwidth control Mott transition in the NiS2xSex multiband system, Phys. Rev. Lett. 112, 087603 (2014).
  81. K. Semeniuk, H. Chang, J. Baglo, S. Friedemann, S. W. Tozer, W. A. Coniglio, M. B. Gamża, P. Reiss, P. Alireza, I. Leermakers, et al., Truncated mass divergence in a Mott metal, Proc. Natl. Acad. Sci. USA 120, e2301456120 (2023).
  82. A. Georges, Strongly correlated electron materials: Dynamical mean-field theory and electronic structure, AIP Conf. Proc. 715, 3 (2004).
  83. A. Georges, L. d. Medici, and J. Mravlje, Strong correlations from Hund's coupling, Annu. Rev. Condens. Matter Phys. 4, 137 (2013).
  84. J. Kuneš, L. Baldassarre, B. Schächner, K. Rabia, C. A. Kuntscher, D. M. Korotin, V. I. Anisimov, J. A. McLeod, E. Z. Kurmaev, and A. Moewes, Metal-insulator transition in NiS2xSex, Phys. Rev. B 81, 035122 (2010).
  85. C.-Y. Moon, H. Kang, B. G. Jang, and J. H. Shim, Composition and temperature dependent electronic structures of NiS2xSex alloys: First-principles dynamical mean-field theory approach, Phys. Rev. B 92, 235130 (2015).
  86. K. M. Stadler, G. Kotliar, S.-S. B. Lee, A. Weichselbaum, and J. von Delft, Differentiating Hund from Mott physics in a three-band hubbard-hund model: Temperature dependence of spectral, transport, and thermodynamic properties, Phys. Rev. B 104, 115107 (2021).
  87. F. B. Kugler, S.-S. B. Lee, A. Weichselbaum, G. Kotliar, and J. Von Delft, Orbital differentiation in Hund metals, Phys. Rev. B 100, 115159 (2019).
  88. F. B. Kugler, C.-J. Kang, and G. Kotliar, Low-energy perspective on two-orbital hund metals and the case of LaNiO2, Phys. Rev. B 110, 155101 (2024).
  89. T. Fujii, K. Tanaka, F. Marumo, and Y. Noda, Structural behaviour of NiS2 up to 54 kbar, Mineral. J. 13, 448 (1987).
  90. E. Li, K. Johnson, D. Eastman, and J. Freeouf, Localized and bandlike valence-electron states in FeS2 and NiS2, Phys. Rev. Lett. 32, 470 (1974).
  91. E. Day-Roberts, T. Birol, and R. M. Fernandes, Contrasting ferromagnetism in pyrite FeS2 induced by chemical doping versus electrostatic gating, Phys. Rev. Mater. 4, 054405 (2020).
  92. P. Blaha, K. Schwarz, G. K. Madsen, D. Kvasnicka, J. Luitz, et al., Wien2k, an Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Vienna, Austria, 2001), Vol. 60, p. 155.
  93. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran, and L. D. Marks, WIEN2k: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Vienna University of Technology, Vienna, Austria, 2018).
  94. P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. Madsen, and L. D. Marks, WIEN2k: An APW+ lo program for calculating the properties of solids, J. Chem. Phys. 152, 074101 (2020).
  95. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  96. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, et al., QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  97. G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, et al., Wannier90 as a community code: New features and applications, J. Phys.: Condens. Matter 32, 165902 (2020).
  98. K. M. Stadler, Z. P. Yin, J. von Delft, G. Kotliar, and A. Weichselbaum, Dynamical mean-field theory plus numerical renormalization-group study of spin-orbital separation in a three-band Hund metal, Phys. Rev. Lett. 115, 136401 (2015).

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation