Physical and Theoretical Chemistry; General Physics and Astronomy
Abstract :
[en] Polarons are quasi-particles made from electrons interacting with vibrations in crystal lattices. They derive their name from the strong electron-vibration polar interactions in ionic systems, that induce spectroscopic and optical signatures of such quasi-particles. In this paper, we focus on diamond, a non-polar crystal with inversion symmetry which nevertheless shows interesting signatures stemming from electron-vibration interactions, better denoted "nonpolaron" signatures in this case. The (non)polaronic effects are produced by short-range crystal fields, while long-range quadrupoles only have a small influence. The corresponding many-body spectral function has a characteristic energy dependence, showing a plateau structure that is similar to but distinct from the satellites observed in the polar Fröhlich case. We determine the temperature-dependent spectral function of diamond by two methods: the standard Dyson-Migdal approach, which calculates electron-phonon interactions within the lowest-order expansion of the self-energy, and the cumulant expansion, which includes higher orders of electron-phonon interactions. The latter corrects the nonpolaron energies and broadening, providing a more realistic spectral function, which we examine in detail for both conduction and valence band edges.
Research Center/Unit :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
de Abreu, Joao C ; nanomat/Q-MAT/CESAM and European Theoretical Spectroscopy Facility, Université de Liège, B-4000, Belgium. jcabreu@uliege.be
Nery, Jean Paul; Dipartimento di Fisica, Università di Roma La Sapienza, I-00185 Roma, Italy
Giantomassi, Matteo ; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium
Gonze, Xavier; UCLouvain, Institute of Condensed Matter and Nanosciences (IMCN), Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium ; Skolkovo Institute of Science and Technology, Moscow, Russia
Verstraete, Matthieu ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)
Language :
English
Title :
Spectroscopic signatures of nonpolarons: the case of diamond.
Publication date :
25 May 2022
Journal title :
Physical Chemistry Chemical Physics
ISSN :
1463-9076
eISSN :
1463-9084
Publisher :
Royal Society of Chemistry (RSC), England
Volume :
24
Issue :
20
Pages :
12580-12591
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
Meevasana M. et al. New J. Phys. 2010 12 023004 10.1088/1367-2630/12/2/023004
Janotti A. Varley J. B. Choi M. Van de Walle C. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2014 90 085202 10.1103/PhysRevB.90.085202
Chaikin P. M. Garito A. F. Heeger A. J. Phys. Rev. B: Solid State 1972 5 4966 10.1103/PhysRevB.5.4966
McKenna K. P. Wolf M. J. Shluger A. L. Lany S. Zunger A. Phys. Rev. Lett. 2012 108 116403 10.1103/PhysRevLett.108.116403 22540495
Brunin G. Miranda H. P.-C. Giantomassi M. Royo M. Stengel M. Verstraete M. J. Gonze X. Rignanese G.-M. Hautier G. Phys. Rev. Lett. 2020 125 136601 10.1103/PhysRevLett.125.136601 33034486
Park J. Zhou J.-J. Jhalani V. A. Dreyer C. E. Bernardi M. Phys. Rev. Lett. 2020 102 125203
Emin D. Seager C. H. Quinn R. K. Phys. Rev. Lett. 1982 28 813 10.1103/PhysRevLett.28.813
Gibbons D. J. Spear W. E. J. Phys. Chem. Solids 1966 27 1917 10.1016/0022-3697(66)90122-3
Howe S. H. Le Comber P. G. Spear W. E. Solid State Commun. 1971 9 65 10.1016/0038-1098(71)90055-X
Vasilchenko V. Levchenko S. Perebeinos V. Zhugayevych A. J. Phys. Chem. Lett. 2021 12 4674 10.1021/acs.jpclett.1c00929 33979171
Rameau J. D. Smedley J. Muller E. M. Kidd T. E. Johnson P. D. Phys. Rev. Lett. 2011 106 137602 10.1103/PhysRevLett.106.137602 21517420
Shen K. M. et al. Phys. Rev. Lett. 2004 93 267002 10.1103/PhysRevLett.93.267002 15698008
Mohamed M. May M. M. Kanis M. Brützam M. Uecker R. van de Krol R. Janowitz C. Mulazzi M. RSC Adv. 15606
Chen C. Avila J. Frantzeskakis E. Levy A. Asensio M. C. Nat. Commun. 2015 6 8585 10.1038/ncomms9585 26489376
Emori M. Sakino A. Ozawa K. Sakama H. Solid State Commun. 2014 188 15 10.1016/j.ssc.2014.02.024
Moser S. et al. Phys. Rev. Lett. 2013 110 196403 10.1103/PhysRevLett.110.196403 23705725
Kang M. et al. Nat. Mater. 2018 17 676 10.1038/s41563-018-0092-7 29807984
Riley J. M. Caruso F. Verdi C. Duffy L. B. Watson M. D. Bawden L. Volckaert K. van der Laan G. Hesjedal T. Hoesch M. Giustino F. King P. D.-C. Nat. Commun. 2018 9 2305 10.1038/s41467-018-04749-w 29899336
Cancellieri C. and Strocov V. N., Spectroscopy of Complex Oxide Interfaces: Photoemission and Related Spectroscopies, Springer, Cham, 2018, pp. 107-151
Antonius G. Poncé S. Boulanger P. Côté M. Gonze X. Phys. Rev. Lett. 2014 112 215501 10.1103/PhysRevLett.112.215501
Lautenschlager P. B. Allen P. Cardona M. Phys. Rev. B: Condens. Matter Mater. Phys. 1986 33 5501 10.1103/PhysRevB.33.5501 9939056
Tong Z. Li S. Ruan X. Bao H. Phys. Rev. B 2019 100 144306 10.1103/PhysRevB.100.144306
Ziman J. M., Electrons and Phonons: The theory of transport phenomena in solids, Oxford University Press, 1960
Marsiglio F. and Carbotte J. P., in Electron-Phonon Superconductivity, ed. K. H. Bennemann and J. B. Ketterson, Springer Berlin Heidelberg, Berlin, Heidelberg, 2008, pp. 73-162
Nery J. P. Allen P. B. Antonius G. Reining L. Miglio A. Gonze X. Phys. Rev. B 2018 97 115145 10.1103/PhysRevB.97.115145
Gonze X. Lee C. Phys. Rev. B: Condens. Matter Mater. Phys. 1997 55 10355 10.1103/PhysRevB.55.10355
Baroni S. Gironcoli S. Dal Corso A. Rev. Mod. Phys. 2001 73 515 10.1103/RevModPhys.73.515
Martin R. M., Reining L. and Ceperley D. M., Interacting Electrons: Theory and Computational Approaches, Cambridge University Press, 2016
Dyson F. J. Phys. Rev. 1949 75 1736 10.1103/PhysRev.75.1736
Migdal A. B. Zh. Eksp. Teor. Fiz. 1958 34 1438
Kubo R. J. Phys. Soc. Jpn. 1962 17 1100 10.1143/JPSJ.17.1100
Gunnarsson O. Meden V. Schönhammer Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 10462 10.1103/PhysRevB.50.10462 9975144
Kas J. J. Rehr J. J. Reining L. Phys. Rev. B: Condens. Matter Mater. Phys. 2014 90 085112 10.1103/PhysRevB.90.085112
Aryasetiawan F. Hedin L. Karlsson K. Phys. Rev. Lett. 1996 77 2268 10.1103/PhysRevLett.77.2268 10061901
Guzzo M. Kas J. Sottile F. Silly M. Sirotti F. Rehr J. Reining L. Eur. Phys. J. B 2012 85 324 10.1140/epjb/e2012-30267-y
Caruso F. Giustino F. Phys. Rev. B: Condens. Matter Mater. Phys. 2015 92 045123 10.1103/PhysRevB.92.045123
Antoncik E. Czech. J. Phys. 1955 5 449 10.1007/BF01687209
Fan H. Y. Phys. Rev. 1951 82 900 10.1103/PhysRev.82.900
Giustino F. Rev. Mod. Phys. 2017 89 015003 10.1103/RevModPhys.89.015003
Allen P. B. Heine V. J. Phys. C: Solid State Phys. 1976 9 2305 10.1088/0022-3719/9/12/013
Poncé S. Gillet Y. Laflamme Janssen J. Marini A. Verstraete M. Gonze X. J. Chem. Phys. 2015 143 102813 10.1063/1.4927081 26374006
Mahan G. D., Many-Particle Physics, Springer, Boston, 2000
Antonius G. Poncé S. Lantagne-Hurtubise E. Auclair G. Gonze X. Côté M. Phys. Rev. B: Condens. Matter Mater. Phys. 2015 92 085137 10.1103/PhysRevB.92.085137
Mishchenko A. Prokof'ev N. Sakamoto A. Svistunov B. Phys. Rev. B: Condens. Matter Mater. Phys. 2000 62 6317 6336 10.1103/PhysRevB.62.6317
Langreth D. C. Phys. Rev. B: Solid State 1970 1 471 10.1103/PhysRevB.1.471
Guzzo M. Lani G. Sottile F. Romaniello P. Gatti M. Kas J. J. Rehr J. J. Silly M. G. Sirotti F. Reining L. Phys. Rev. Lett. 2011 107 166401 10.1103/PhysRevLett.107.166401 22107408
Hedin L. Phys. Scr. 1980 21 477 10.1088/0031-8949/21/3-4/039
Eiguren A. Ambrosch-Draxl C. Phys. Rev. B: Condens. Matter Mater. Phys. 2008 78 045124 10.1103/PhysRevB.78.045124
Giustino F. Cohen M. L. Louie S. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2007 76 165108 10.1103/PhysRevB.76.165108
Vogl P. Phys. Rev. B: Solid State 1976 13 694 10.1103/PhysRevB.13.694
Verdi C. Giustion F. Phys. Rev. Lett. 2015 115 176401 10.1103/PhysRevLett.115.176401 26551127
Sjakste J. Vast N. Calandra M. Mauri F. Phys. Rev. B: Condens. Matter Mater. Phys. 2015 92 054307 10.1103/PhysRevB.92.054307
Brunin G. Miranda H. P.-C. Giantomassi M. Royo M. Stengel M. Verstraete M. J. Gonze X. Rignanese G.-M. Hautier G. Phys. Rev. B 2020 102 094308 10.1103/PhysRevB.102.094308
Jhalani V. A. Zhou J.-J. Park J. Dreyer C. E. Bernardi M. Phys. Rev. Lett. 2020 125 136602 10.1103/PhysRevLett.125.136602 33034493
Romero A. H. et al. J. Chem. Phys. 2020 152 124102 10.1063/1.5144261 32241118
Roessler D. M. Walker W. C. Phys. Rev. 1967 159 733 10.1103/PhysRev.159.733
Roessler D. Walker W. C. J. Phys. Chem. Solids 1967 28 1507 10.1016/0022-3697(67)90280-6
Madelung O., Semiconductors: Data Handbook, Springer, London, 2004
Karsai F. Engel M. Flage-Larsen E. Kresse G. New J. Phys. 2018 20 123008 10.1088/1367-2630/aaf53f
Miglio A. Brousseau-Couture V. Godbout E. Antonius G. Chan Y.-H. Louie S. G. Côté M. Giantomassi M. Gonze X. npj Comput. Mater. 2020 6 167 10.1038/s41524-020-00434-z
Brousseau-Couture V. Godbout E. Côté M. Gonze X. Phys. Rev. B, submitted
Blöchl P. E. Jepsen O. Andersen O. K. Phys. Rev. B: Condens. Matter Mater. Phys. 1994 49 16223 10.1103/PhysRevB.49.16223 10010769
Gonze X. Boulanger P. Côté M. Ann. Phys. 2010 523 168 178 10.1002/andp.201000100
Pässler R. Phys. Status Solidi B 1999 216 975 10.1002/(SICI)1521-3951(199912)216:2<975::AID-PSSB975>3.0.CO;2-N
Clark C. D. Dean P. J. Harris P. V. Proc. R. Soc. A 1964 277 312
Cardona M. Solid State Commun. 2005 133 3 10.1016/j.ssc.2004.10.028
Monserrat B. Conduit G. J. Needs R. J. Phys. Rev. B: Condens. Matter Mater. Phys. 2014 90 184302 10.1103/PhysRevB.90.184302
Zollner S. Cardona M. Gopalan S. Phys. Rev. B: Condens. Matter Mater. Phys. 1992 45 3376 10.1103/PhysRevB.45.3376 10001912
Burk D. L. Friedberg S. L. Phys. Rev. 1958 111 1275 10.1103/PhysRev.111.1275
Yokoya T. Nakamura T. Matsushita T. Muro T. Takano Y. Nagao M. Takenouchi T. Kawarada H. T.-O. Nature 2005 438 647 10.1038/nature04278 16319887
Pakpour-Tabrizi A. C.-t Nanoscale Adv. 2020 2 1358 10.1039/C9NA00593E
Okazaki H.-t J. Phys. Chem. Solids 2008 69 2978 10.1016/j.jpcs.2008.06.006
Peeters F. M. Devreese J. T. Phys. Rev. B: Condens. Matter Mater. Phys. 1985 31 4890 10.1103/PhysRevB.31.4890 9936449
Sio W. H. Verdi C. Ponce S. Giustino F. Phys. Rev. B 2019 99 235139 10.1103/PhysRevB.99.235139