Article (Scientific journals)
First-principles reinvestigation of bulk WO3
Hamdi, Hanen; Salje, Ekhard K. H.; Ghosez, Philippe et al.
2016In Physical Review. B, 94, p. 245124
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Keywords :
WO3
Abstract :
[en] Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3. Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with experimental data. We show that the hypothetical high-symmetry cubic reference structure combines several ferroelectric and antiferrodistortive (antipolar cation motions, rotations, and tilts of oxygen octahedra) structural instabilities. Although the ferroelectric instability is the largest, the instability related to antipolar W motions combines with those associated to oxygen rotations and tilts to produce the biggest energy reduction, yielding a P21/c ground state. This nonpolar P21/c phase is only different from the experimentally reported P c ground state by the absence of a very tiny additional ferroelectric distortion. The calculations performed on a stoichiometric compound so suggest that the low-temperature phase of WO3 is not intrinsically ferroelectric and that the experimentally observed ferroelectric character might arise from extrinsic defects such as oxygen vacancies. Independently, we also identify never observed R3m and R3c ferroelectric metastable phases with large polarizations and low energies close to the P 21 /c ground state, which makes WO3 a potential antiferroelectric material. The relative stability of various phases is discussed in terms of the anharmonic couplings between different structural distortions, highlighting a very complex interplay.
Research center :
PhyTheMa
Disciplines :
Physics
Author, co-author :
Hamdi, Hanen ;  Université de Liège - ULiège > Form. doct. sc. (physique - Bologne)
Salje, Ekhard K. H.
Ghosez, Philippe  ;  Université de Liège > Département de physique > Physique théorique des matériaux
Bousquet, Eric  ;  Université de Liège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-principles reinvestigation of bulk WO3
Publication date :
December 2016
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
94
Pages :
245124
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
Walloon region [BE]
Funding number :
CECI facilities funded by F.R.S-FNRS (Grant No. 2.5020.1); Tier-1 supercomputer of the Federation Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545)
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since 20 December 2016

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