Reference : Critical Role of the Exchange Interaction for the Electronic Structure and Charge-De...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/34332
Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2
English
Hellgren, Maria [Université Pierre et Marie Currie - Paris 6 - UPMC > Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie > > ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
Baima, Jacopo [Université Pierre et Marie Currie - Paris 6 - UPMC > Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie]
Bianco, Raffaello [Università di Roma La Sapienza > Dipartimento di Fisica > > ; Université Pierre et Marie Currie - Paris 6 - UPMC > Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie]
Calandra, Matteo [Université Pierre et Marie Currie - Paris 6 - UPMC > Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie]
Mauri, Francesco [Fondazione Istituto Italiano di Tecnologia > Graphene Labs > > ; Università di Roma La Sapienza > Dipartimento di Fisica]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
24-Oct-2017
Physical Review Letters
American Physical Society
119
176401
Yes (verified by ORBilu)
International
0031-9007
1079-7114
Ridge
NY
[en] 2D materials ; charge-density wave ; ab-initio calculations
[en] We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2. In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti-d states from the Se-p states and stabilize the charge-density- wave (CDW) (or low-T) phase through the formation of a p-d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.
Agence Nationale de la Recherche
Researchers ; Professionals ; Students
http://hdl.handle.net/10993/34332
10.1103/PhysRevLett.119.176401
H2020 ; 696656 - GrapheneCore1 - Graphene-based disruptive technologies
FnR ; FNR7490149 > Ludger Wirtz > NANOTMD > 20 Electric Transport And Superconductivity In TransitionMetal Dichalcogenides Nanolayers > 01/02/2014 > 31/01/2019 > 2013; FNR9198225 > Maria Hellgren > RPA-phonon > Correlation Effects On The Electron-Phonon Coupling In Layered And 2D Materials > 01/01/2015 > 30/09/2015 > 2014

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