Spectral properties of transition metal pnictides and chalcogenides: Angle-resolved photoemission spectroscopy and dynamical mean-field theory

Ambroise van Roekeghem; Pierre Richard; Hong Ding; Silke Biermann

doi:10.1016/j.crhy.2015.11.003

Spectral properties of transition metal pnictides and chalcogenides: Angle-resolved photoemission spectroscopy and dynamical mean-field theory
[Les propriétés spectrales des pnictures et chalcogénures de métaux de transition : Photoémission résolue en angle et théorie du champ moyen dynamique]

Ambroise van Roekeghem ^1,² ; Pierre Richard ^2,³ ; Hong Ding ^2,³ ; Silke Biermann ^1,^4,⁵

¹ Centre de physique théorique, École polytechnique, CNRS, Université Paris-Saclay, 91128 Palaiseau, France
² Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
³ Collaborative Innovation Center of Quantum Matter, Beijing, China
⁴ Collège de France, 11, place Marcelin-Berthelot, 75005 Paris, France
⁵ European Theoretical Synchrotron Facility, Europe, France

Comptes Rendus. Physique, Volume 17 (2016) no. 1-2, pp. 140-163.

Résumé
Abstract

Les corrélations électroniques de Coulomb sont la cause d'empreintes caractéristiques dans les spectres des pnictures et chalcogénures de métaux de transition : la renormalisation de la masse des quasi-particules, la diminution de leur temps de vie ou le comportement de type mauvais métal au-dessus de températures de cohérence relativement basses permettent ainsi d'évaluer les effets des interactions à plusieurs corps dues aux couplages locaux de Hubbard et de Hund. Nous effectuons une revue et une comparaison des résultats expérimentaux de photoémission résolue en angle (ARPES) et des calculs théoriques combinant la théorie de la fonctionnelle de la densité avec la théorie du champ moyen dynamique (DFT+DMFT). Nous insistons en particulier sur la dépendance de la renormalisation de la masse des quasi-particules et des propriétés de cohérence en fonction du dopage.

Electronic Coulomb correlations lead to characteristic signatures in the spectroscopy of transition metal pnictides and chalcogenides: quasi-particle renormalizations, lifetime effects or incoherent badly metallic behavior above relatively low coherence temperatures are measures of many-body effects due to local Hubbard and Hund's couplings. We review and compare the results of angle-resolved photoemission spectroscopy experiments (ARPES) and of combined density functional/dynamical mean-field theory (DFT+DMFT) calculations. We emphasize the doping-dependence of the quasi-particle mass renormalization and coherence properties.

Publié le : 2015-11-30

DOI : 10.1016/j.crhy.2015.11.003

Keywords: Electronic Coulomb correlations, Angle-resolved photoemission spectroscopy, Dynamical mean field theory, Transition metal pnictides and chalcogenides, Hund's coupling induced spin-freezing, Doping-dependent coherence
Mot clés : Corrélations électroniques de Coulomb, Spectroscopie par photoémission résolue en angle, Théorie du champ moyen dynamique, Pnictures et chalcogénures de métaux de transition, Gel de spin induit par le couplage de Hund, Cohérence dépendant du dopage

Affiliations des auteurs :

Ambroise van Roekeghem ^{1, 2} ; Pierre Richard ^{2, 3} ; Hong Ding ^{2, 3} ; Silke Biermann ^{1, 4, 5}

¹ Centre de physique théorique, École polytechnique, CNRS, Université Paris-Saclay, 91128 Palaiseau, France
² Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
³ Collaborative Innovation Center of Quantum Matter, Beijing, China
⁴ Collège de France, 11, place Marcelin-Berthelot, 75005 Paris, France
⁵ European Theoretical Synchrotron Facility, Europe, France

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Ambroise van Roekeghem; Pierre Richard; Hong Ding; Silke Biermann. Spectral properties of transition metal pnictides and chalcogenides: Angle-resolved photoemission spectroscopy and dynamical mean-field theory. Comptes Rendus. Physique, Volume 17 (2016) no. 1-2, pp. 140-163. doi : 10.1016/j.crhy.2015.11.003. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2015.11.003/

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[169] M. Casula; A. Rubtsov; S. Biermann Dynamical screening effects in correlated materials: plasmon satellites and spectral weight transfers from a Green's function ansatz to extended dynamical mean field theory, Phys. Rev. B, Volume 85 (2012)

[170] M. Casula; P. Werner; L. Vaugier; F. Aryasetiawan; T. Miyake; A.J. Millis; S. Biermann Low-energy models for correlated materials: bandwidth renormalization from coulombic screening, Phys. Rev. Lett., Volume 109 (2012)

[171] S. Biermann; F. Aryasetiawan; A. Georges First-principles approach to the electronic structure of strongly correlated systems: combining the GW Approximation and Dynamical Mean-Field Theory, Phys. Rev. Lett., Volume 90 (2003) no. 8

[172] J.M. Tomczak; M. Casula; T. Miyake; F. Aryasetiawan; S. Biermann Combined GW and dynamical mean-field theory: dynamical screening effects in transition metal oxides, Europhys. Lett., Volume 100 (2012) no. 6, p. 67001

[173] J.M. Tomczak; M. Casula; T. Miyake; S. Biermann Asymmetry in band widening and quasiparticle lifetimes in SrVO₃: competition between screened exchange and local correlations from combined GW and dynamical mean-field theory GW+DMFT, Phys. Rev. B, Volume 90 (2014)

[174] T. Ayral; P. Werner; S. Biermann Spectral properties of correlated materials: local vertex and nonlocal two-particle correlations from combined GW and dynamical mean field theory, Phys. Rev. Lett., Volume 109 (2012)

[175] T. Ayral; S. Biermann; P. Werner Screening and nonlocal correlations in the extended Hubbard model from self-consistent combined GW and dynamical mean field theory, Phys. Rev. B, Volume 87 (2013)

[176] A. van Roekeghem; S. Biermann Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO₃ and SrTiO₃, Europhys. Lett., Volume 108 (2014), p. 75003

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