Spin-orbital Jahn-Teller bipolarons.
Journal
Nature communications
ISSN: 2041-1723
Titre abrégé: Nat Commun
Pays: England
ID NLM: 101528555
Informations de publication
Date de publication:
18 Mar 2024
18 Mar 2024
Historique:
received:
28
07
2023
accepted:
04
03
2024
medline:
19
3
2024
pubmed:
19
3
2024
entrez:
19
3
2024
Statut:
epublish
Résumé
Polarons and spin-orbit (SO) coupling are distinct quantum effects that play a critical role in charge transport and spin-orbitronics. Polarons originate from strong electron-phonon interaction and are ubiquitous in polarizable materials featuring electron localization, in particular 3d transition metal oxides (TMOs). On the other hand, the relativistic coupling between the spin and orbital angular momentum is notable in lattices with heavy atoms and develops in 5d TMOs, where electrons are spatially delocalized. Here we combine ab initio calculations and magnetic measurements to show that these two seemingly mutually exclusive interactions are entangled in the electron-doped SO-coupled Mott insulator Ba
Identifiants
pubmed: 38499529
doi: 10.1038/s41467-024-46621-0
pii: 10.1038/s41467-024-46621-0
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2429Subventions
Organisme : Austrian Science Fund (Fonds zur Förderung der Wissenschaftlichen Forschung)
ID : SFB-F81
Informations de copyright
© 2024. The Author(s).
Références
Franchini, C., Reticcioli, M., Setvin, M. & Diebold, U. Polarons in materials, Nat. Rev. Mater. 1–27, 3 2021.
Alexandrov, A. S. & Devreese, J. T. Advances in polaron physics, Springer, Berlin, Heidelberg, 2010.
Landau, L. D. über die bewegung der elektronen in kristalgitter. Phys. Z. Sowjetunion 3, 644–645 (1933).
Emin, D. Polarons, Cambridge University Press, Cambridge, 2012.
Miyata, K. et al. Large polarons in lead halide perovskites. Sci. Adv. 3, e1701217 (2017).
pubmed: 28819647
pmcid: 5553817
doi: 10.1126/sciadv.1701217
Guzelturk, B. et al. Visualization of dynamic polaronic strain fields in hybrid lead halide perovskites. Nat. Mater. 20, 618–623 (2021).
pubmed: 33398119
doi: 10.1038/s41563-020-00865-5
Moser, S. et al. Tunable polaronic conduction in anatase TiO
pubmed: 23705725
doi: 10.1103/PhysRevLett.110.196403
Luong, H. D., Tran, T. L., Bac Thi Phung, V. & Dinh, V. A. Small polaron transport in cathode materials of rechargeable ion batteries. J. Sci.: Adv. Mater. Dev. 7, 100410 (2022).
Di Valentin, C., Pacchioni, G. & Selloni, A. Reduced and n-type doped TiO
doi: 10.1021/jp9061797
Reticcioli, M. et al. Interplay between adsorbates and polarons: Co on rutile TiO
pubmed: 31012645
doi: 10.1103/PhysRevLett.122.016805
Pastor, E. et al. Electronic defects in metal oxide photocatalysts. Nat. Rev. Mater. 7, 503–521 (2022).
doi: 10.1038/s41578-022-00433-0
Zhao, G.-M., Hunt, M. B., Keller, H. & Müller, K. A. Evidence for polaronic supercarriers in the copper oxide superconductors La
doi: 10.1038/385236a0
Lee, J. D. & Min, B. I. Polaron transport and lattice dynamics in colossal-magnetoresistance manganites. Phys. Rev. B 55, 12454–12459 (1997).
doi: 10.1103/PhysRevB.55.12454
De Teresa, J. M. et al. Evidence for magnetic polarons in the magnetoresistive perovskites. Nature 386, 256–259 (1997).
doi: 10.1038/386256a0
Höck, K. H., Nickisch, H. & Thomas, H. Jahn-Teller effect in itinerant electron systems: The Jahn-Teller polaron. Helv. Phys. Act 56, 237 (1983).
Allodi, G., Cestelli Guidi, M., De Renzi, R., Caneiro, A. & Pinsard, L. Ultraslow polaron dynamics in low-doped manganites from
pubmed: 11580551
doi: 10.1103/PhysRevLett.87.127206
Miyata, K. & Zhu, X.-Y. Ferroelectric large polarons. Nat. Mater. 17, 379–381 (2018).
pubmed: 29686246
doi: 10.1038/s41563-018-0068-7
Sio, W. H. & Giustino, F. Polarons in two-dimensional atomic crystals, Nat. Phys. 19, 629–636 (2023).
Stoneham, A. M. et al. Trapping, self-trapping and the polaron family. J. Phys.: Condensed Matter 19, 255208 (2007).
Sio, W. H., Verdi, C., Poncé, S. & Giustino, F. Ab initio theory of polarons: Formalism and applications. Phys. Rev. B 99, 235139 (2019).
doi: 10.1103/PhysRevB.99.235139
Reticcioli, M. et al. Competing electronic states emerging on polar surfaces. Nat. Commun. 13, 4311 (2022).
pubmed: 35879300
pmcid: 9314351
doi: 10.1038/s41467-022-31953-6
Jackeli, G. & Khaliullin, G. Mott insulators in the strong spin-orbit coupling limit: From heisenberg to a quantum compass and kitaev models. Phys. Rev. Lett. 102, 017205 (2009).
pubmed: 19257237
doi: 10.1103/PhysRevLett.102.017205
Witczak-Krempa, W., Chen, G., Kim, Y. B. & Balents, L. Correlated quantum phenomena in the strong spin-orbit regime. Ann. Rev. Condensed Matter Phys. 5, 57–82 (2014).
doi: 10.1146/annurev-conmatphys-020911-125138
Rau, J. G., Lee, E. K.-H. & Kee, H.-Y. Spin-orbit physics giving rise to novel phases in correlated systems: Iridates and related materials. Ann. Rev. Condensed Matter Phys. 7, 195–221 (2016).
doi: 10.1146/annurev-conmatphys-031115-011319
Xing, Y. et al. Localized spin-orbit polaron in magnetic Weyl semimetal Co
pubmed: 33154384
pmcid: 7644724
doi: 10.1038/s41467-020-19440-2
Arai, Y. et al. Multipole polaron in the devil’s staircase of CeSb. Nat. Mater. 21, 410–415 (2022).
pubmed: 35145257
doi: 10.1038/s41563-021-01188-9
Covaci, L. & Berciu, M. Polaron formation in the presence of rashba spin-orbit coupling: Implications for spintronics. Phys. Rev. Lett. 102, 186403 (2009).
pubmed: 19518893
doi: 10.1103/PhysRevLett.102.186403
Cappelluti, E., Grimaldi, C. & Marsiglio, F. Electron-phonon effects on spin-orbit split bands of two-dimensional systems. Phys. Rev. B 76, 085334 (2007).
doi: 10.1103/PhysRevB.76.085334
Grimaldi, C. Large polaron formation induced by Rashba spin-orbit coupling. Phys. Rev. B 81, 075306 (2010).
doi: 10.1103/PhysRevB.81.075306
Lu, L. et al. Magnetism and local symmetry breaking in a Mott insulator with strong spin orbit interactions. Nat. Commun. 8, 14407 (2017).
pubmed: 28181502
pmcid: 5309813
doi: 10.1038/ncomms14407
Erickson, A. S. et al. Ferromagnetism in the mott insulator ba
pubmed: 17678173
doi: 10.1103/PhysRevLett.99.016404
Liu, W., Cong, R., Reyes, A. P., Fisher, I. R. & Mitrović, V. F. Nature of lattice distortions in the cubic double perovskite Ba
doi: 10.1103/PhysRevB.97.224103
Cong, R., Nanguneri, R., Rubenstein, B. & Mitrović, V. F. First principles calculations of the electric field gradient tensors of Ba
pubmed: 32369791
Fiore Mosca, D. et al. Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a [Formula: see text] insulator. Phys. Rev. B 103, 104401 (2021).
Iwahara, N., Vieru, V. & Chibotaru, L. F. Spin-orbital-lattice entangled states in cubic d
doi: 10.1103/PhysRevB.98.075138
Kesavan, J. K. et al. Doping evolution of the local electronic and structural properties of the double perovskite Ba
doi: 10.1021/acs.jpcc.0c04807
Reticcioli, M., Diebold, U., Kresse, G. & Franchini, C. Small Polarons in Transition Metal Oxides, In Wanda Andreoni and Sidney Yip, editors, Handbook of Materials Modeling: Applications: Current and Emerging Materials, pages 1–39. Springer International Publishing, Cham, 2019.
Alexandrov, A. S. & Mott, N. F. Polarons and Bipolarons, World Scientific, Singapore, 1996.
Cong, R. et al. Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba
doi: 10.1103/PhysRevMaterials.7.084409
Bloembergen, N., Purcell, E. M. & Pound, R. V. Relaxation effects in nuclear magnetic resonance absorption. Phys. Rev. 73, 679–712 (1948).
doi: 10.1103/PhysRev.73.679
Andrew, E. R. & Tunstall, D. P. Spin-lattice relaxation in imperfect cubic crystals and in non-cubic crystals. Proc. Phys. Soc. 78, 1 (1961).
doi: 10.1088/0370-1328/78/1/302
Marcus, R. A. Electron transfer reactions in chemistry. Theory and experiment. Rev. Mod. Phys. 65, 599–610 (1993).
doi: 10.1103/RevModPhys.65.599
Emin, D. & Holstein, T. Studies of small-polaron motion IV. Adiabatic theory of the Hall effect. Annals Phys. 53, 439–520 (1969).
doi: 10.1016/0003-4916(69)90034-7
Deskins, N. A. & Dupuis, M. Electron transport via polaron hopping in bulk TiO
doi: 10.1103/PhysRevB.75.195212
Streltsov, S. V. & Khomskii, D. I. Jahn-Teller effect and spin-orbit coupling: Friends or foes? Phys. Rev. X 10, 031043 (2020).
Khomskii, D. I. & Streltsov, S. V. Orbital effects in solids: Basics, recent progress, and opportunities. Chem. Rev. 121, 2992–3030 (2021).
pubmed: 33314912
doi: 10.1021/acs.chemrev.0c00579
Mosca, D. F., Schnait, H., Celiberti, L., Aichhorn, M. & Franchini, C. The mott transition in the 5d1 compound ba2naoso6: A dft+dmft study with paw spinor projectors. Comput. Mater. Sci. 233, 112764 (2024).
doi: 10.1016/j.commatsci.2023.112764
Streltsov, S. V., Temnikov, F. V., Kugel, K. I. & Khomskii, D. I. Interplay of the Jahn-Teller effect and spin-orbit coupling: The case of trigonal vibrations. Phys. Rev. B 105, 205142 (2022).
doi: 10.1103/PhysRevB.105.205142
Imada, M., Fujimori, A. & Tokura, Y. Metal-insulator transitions. Rev. Mod. Phys. 70, 1039–1263 (1998).
doi: 10.1103/RevModPhys.70.1039
Verdi, C., Caruso, F. & Giustino, F. Origin of the crossover from polarons to fermi liquids in transition metal oxides. Nat. Commun. 8, 15769 (2017).
pubmed: 28593950
pmcid: 5472750
doi: 10.1038/ncomms15769
Capone, M. & Ciuchi, S. Polaron crossover and bipolaronic metal-insulator transition in the half-filled holstein model. Phys. Rev. Lett. 91, 186405 (2003).
pubmed: 14611298
doi: 10.1103/PhysRevLett.91.186405
Franchini, C., Kresse, G. & Podloucky, R. Polaronic hole trapping in doped BaBiO
pubmed: 19659102
doi: 10.1103/PhysRevLett.102.256402
Khaliullin, G., Churchill, D., Peter Stavropoulos, P. & Kee, H.-Y. Exchange interactions, jahn-teller coupling, and multipole orders in pseudospin one-half 5d
doi: 10.1103/PhysRevResearch.3.033163
Pesin, D. & Balents, L. Mott physics and band topology in materials with strong spin-orbit interaction. Nat. Phys. 6, 376–381 (2010).
doi: 10.1038/nphys1606
Manchon, A., Koo, H. C., Nitta, J., Frolov, S. M. & Duine, R. A. New perspectives for rashba spin–orbit coupling. Nat. Mater. 14, 871–882 (2015).
pubmed: 26288976
doi: 10.1038/nmat4360
Ahn, E. C. 2d materials for spintronic devices. npj 2D Mater. Appl. 4, 17 (2020).
doi: 10.1038/s41699-020-0152-0
Žutic, I., Fabian, J. & Das Sarma, S. Spintronics: Fundamentals and applications. Revi. Mod. Phys. 76, 323–410 (2004).
doi: 10.1103/RevModPhys.76.323
Browne, A. J., Krajewska, A. & Gibbs, A. S. Quantum materials with strong spin-orbit coupling: challenges and opportunities for materials chemists. J. Mater. Chem. C 9, 11640–11654 (2021).
doi: 10.1039/D1TC02070F
Pourovskii, L. V., Mosca, D. F. & Franchini, C. Ferro-octupolar order and low-energy excitations in d
pubmed: 34936776
doi: 10.1103/PhysRevLett.127.237201
Voleti, S., Pradhan, K., Bhattacharjee, S. et al. Probing octupolar hidden order via Janus impurities. npj Quantum Mater. 8, 42 (2023).
Takayama, T., Chaloupka, J., Smerald, A., Khaliullin, G. & Takagi, H. Spin-orbit-entangled electronic phases in 4d and 5d transition-metal compounds. J. Phys. Soc. Jpn. 90, 062001 (2021).
doi: 10.7566/JPSJ.90.062001
Hobbs, D., Kresse, G. & Hafner, J. Fully unconstrained noncollinear magnetism within the projector augmented-wave method. Phys. Rev. B 62, 11556–11570 (2000).
doi: 10.1103/PhysRevB.62.11556
Liu, P. et al. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in [Formula: see text] by magnetically constrained noncollinear DFT. Phys. Rev. B 92, 054428 (2015).
Bersuker, I. The Jahn-Teller Effect, Cambridge University Press, Cambridge, 2006.
Hubbard, J. & Flowers, B. H. Electron correlations in narrow energy bands. Proc. R. Soc. Lond. Series A. Math. Phys. Sci. 276, 238–257 (1963).
Lichtenstein, A. I. & Katsnelson, M. I. Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach. Phys. Rev. B 57, 6884–6895 (1998).
doi: 10.1103/PhysRevB.57.6884
Blaha, P. et al. WIEN2k: An APW+lo program for calculating the properties of solids. J. Chem. Phys. 152, 074101 (2020).
pubmed: 32087668
doi: 10.1063/1.5143061
Parcollet, O. et al. TRIQS: A toolbox for research on interacting quantum systems. Comput. Phys. Commun. 196, 398–415 (2015).
doi: 10.1016/j.cpc.2015.04.023
Aichhorn, M. et al. TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials. Comput. Phys. Commun. 204, 200–208 (2016).
doi: 10.1016/j.cpc.2016.03.014
Pourovskii, L. V., Amadon, B., Biermann, S. & Georges, A. Self-consistency over the charge density in dynamical mean-field theory: A linear muffin-tin implementation and some physical implications. Phys. Rev. B 76, 235101 (2007).
doi: 10.1103/PhysRevB.76.235101
Mehring, M. Principles of High Resolution NMR in Solids, Springer, Berlin, Heidelberg, 1983.
Holstein, T. Studies of polaron motion: Part II. The “Small” polaron. Annals Phys. 281, 725–773 (2000).
doi: 10.1006/aphy.2000.6021
Feinberg, D. & Ranninger, J. Self-trapping of a small polaron as a nonlinear process: The relaxation of a strongly coupled self-consistent spin-boson system. Phys. Rev. A 33, 3466–3476 (1986).
doi: 10.1103/PhysRevA.33.3466
Bonera, G. & Rigamonti, A. Nuclear quadrupole effects in ≪ high magnetic fields ≫ in liquids. Il Nuovo Cimento (1955-1965) 31, 281–296 (1964).
doi: 10.1007/BF02733633