Reference : Critical Role of the Exchange Interaction for the Electronic Structure and Charge-De...

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	Focus Areas :	Physics and Materials Science
	To cite this reference:	http://hdl.handle.net/10993/34332

Title :	Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2
Language :	English
Author, co-author :	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 [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Publication date :	24-Oct-2017
Journal title :	Physical Review Letters
Publisher :	American Physical Society
Volume :	119
Pages :	176401
Peer reviewed :	Yes (verified by ORBilu)
Audience :	International
ISSN :	0031-9007
e-ISSN :	1079-7114
City :	Ridge
Country :	NY
Keywords :	[en] 2D materials ; charge-density wave ; ab-initio calculations
Abstract :	[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.
Funders :	Agence Nationale de la Recherche
Name of the research project :	ANR-13-IS10-0003- 01
Target :	Researchers ; Professionals ; Students
Permalink :	http://hdl.handle.net/10993/34332
DOI :	10.1103/PhysRevLett.119.176401
Framework Programme / European Project :	H2020 ; 696656 - GrapheneCore1 - Graphene-based disruptive technologies
FnR project :	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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	Fulltext file(s): File Commentary Version Size Access Open access PhysRevLett.119.176401.pdf Publisher postprint 757.72 kB View/Open Additional material(s): File Commentary Size Access Open access SupplementalMaterial.pdf Supplemental Material 12.99 MB View/Open

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