[en] Polarons are physical objects of material science that are hard to capture from first-principles calculations. WO3 is a paradigmatic system to study polarons and here we present calculations of a single self-trapped single polaron in WO3 from density functional theory calculations. Our calculations show that the single polaron is at a higher energy than the fully delocalized solution, in agreement with the experiments where a single polaron is an excited state of WO3. The symmetry-adapted mode decomposition of the polaron distortions shows that, among numerous modes, a polar zone center mode has the largest contribution and can be at the origin of the observed weak ferroelectricity of WO3.
Disciplines :
Physics
Author, co-author :
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Hamdi, Hanen; University of Liège
Aguado-Puente, Pablo; Queen’s University Belfast > School of Mathematics and Physics
Salje, Ekhard K. H.; University of Cambridge > Department of Earth Sciences
Artacho, Emilio; University of Cambridge > Cavendish Laboratory > Theory of Condensed Matter
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles characterization of single-electron polaron in WO3
Publication date :
2020
Journal title :
Physical Review Research
eISSN :
2643-1564
Publisher :
American Physical Society (APS), College Park, United States - Maryland
Volume :
2
Pages :
012052(R)
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
CÉCI : Consortium des Équipements de Calcul Intensif Tier-1 supercomputer
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique
Funding text :
We thank S. M. Casassa for her help with the CRYSTAL code and J. M. Perez Mato for discussions regarding the symmetry-adapted mode analysis. H.H., Ph.G., and E.B. acknowledge the FRS-FNRS, the Consortium des Equipements de Calcul Intensif (CECI), funded by the FRS-FNRS (Grants
No. 2.5020.11 and No. 1175545), Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545), and the ARC project AIMED. E.K.H.S. thanks EPSRC (EP/P024904/1). E.A. acknowledges support by the Spanish Ministerio de Economía y Competitividad under Grant No. FIS2015-64886-C5-1-P. PAP acknowledges
SFI-DfE (Grant No. 15/IA/3160).
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