Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia)
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia)
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia)
Canadell Casanova, Enric 1950- (Institut de Ciència de Materials de Barcelona)
Pouget, Jean-Paul (Université Paris-Saclay)

Date:	2024
Abstract:	The origin of the charge density wave (CDW) instabilities in the isostructural but not isoelectronic octahedral layers of the three-dimensional solids γ-Mo4O11 and P4W12O44 is discussed on the basis of first-principles density functional theory calculations. These layers contain three different and superposed one-dimensional (1D) systems (two diagonal and one horizontal) associated with the three t2g orbitals of the transition metal in octahedral coordination. Because of the special topology of the layers the three 1D systems are practically independent (hidden nesting) and the Lindhard function contains three different lines of intensity maxima associated with each of them. Clear cusps (six for P4W12O44 and four for γ-Mo4O11) occur at the intersections of these intensity lines. The wave vector of the structural modulations associated with some of these cusps from our calculations is in good agreement with the observed CDW wave vectors. The nature of the different modulations is analyzed on the basis of the calculated thermal dependence of intrachain and interchain coherence lengths of the diffuse lines associated with the diagonal and horizontal chains. Modulation in the diagonal chains is found to be more favorable than in the horizontal chain. The same type of wave vector is selected for γ-Mo4O11 and P4W12O44 despite having a different band filling. The coupling of the electronic instability to the phonon spectra and the relationship between the nature of the high-temperature modulation with the width of the octahedral layers is discussed. Among the two Magnéli phases the interlayer coupling is found to be somewhat stronger in η-Mo4O11. The relationship with other hidden-nesting series of materials as the rare-earth tellurides is commented.
Grants:	Agencia Estatal de Investigación PID2022-139776NB-C62 Agencia Estatal de Investigación CEX2021-001214-S Agencia Estatal de Investigación PID2022-139776NB-C61 Agencia Estatal de Investigación CEX2023-0001263-S Agència de Gestió d'Ajuts Universitaris i de Recerca 2021/SGR-01519
Note:	Altres ajuts: CERCA Programme/Generalitat de Catalunya
Rights:	Aquest material està protegit per drets d'autor i/o drets afins. Podeu utilitzar aquest material en funció del que permet la legislació de drets d'autor i drets afins d'aplicació al vostre cas. Per a d'altres usos heu d'obtenir permís del(s) titular(s) de drets.
Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Subject:	Charge-density-wave instabilities ; Charge-density-waves ; Electron hole ; Hole-instability ; Isoelectronics ; Isostructural ; Octahedral layers ; One-dimensional systems ; Three-dimensional solids ; Wave vector
Published in:	Physical review B, Vol. 110, Issue 9 (September 2024) , art. 094103, ISSN 2469-9969

DOI: 10.1103/PhysRevB.110.094103

Postprint 17 p, 19.1 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles