Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11

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...

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Autores: Guster, Bogdan|||0000-0003-1305-1862, Pruneda, Miguel|||0000-0002-3621-6095, Ordejon, Pablo|||0000-0002-2353-2793, Canadell Casanova, Enric|||0000-0002-4663-5226, Pouget, Jean-Paul|||0000-0002-6244-389X
Tipo de recurso: artículo
Fecha de publicación:2024
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:307868
Acceso en línea:https://ddd.uab.cat/record/307868
https://dx.doi.org/urn:doi:10.1103/PhysRevB.110.094103
Access Level:acceso abierto
Palabra clave:Charge-density-wave instabilities
Charge-density-waves
Electron hole
Hole-instability
Isoelectronics
Isostructural
Octahedral layers
One-dimensional systems
Three-dimensional solids
Wave vector
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spelling Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11Guster, Bogdan|||0000-0003-1305-1862Pruneda, Miguel|||0000-0002-3621-6095Ordejon, Pablo|||0000-0002-2353-2793Canadell Casanova, Enric|||0000-0002-4663-5226Pouget, Jean-Paul|||0000-0002-6244-389XCharge-density-wave instabilitiesCharge-density-wavesElectron holeHole-instabilityIsoelectronicsIsostructuralOctahedral layersOne-dimensional systemsThree-dimensional solidsWave vectorThe 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. 22024-01-0120242024-01-01Articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/307868https://dx.doi.org/urn:doi:10.1103/PhysRevB.110.094103reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengAgencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2022-139776NB-C62Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 CEX2021-001214-SAgencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2022-139776NB-C61Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 CEX2023-0001263-SAgència de Gestió d'Ajuts Universitaris i de Recerca https://doi.org/10.13039/501100003030 2021/SGR-01519open accesshttp://purl.org/coar/access_right/c_abf2Aquest 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.https://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:3078682026-06-06T12:50:31Z
dc.title.none.fl_str_mv Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
title Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
spellingShingle Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
Guster, Bogdan|||0000-0003-1305-1862
Charge-density-wave instabilities
Charge-density-waves
Electron hole
Hole-instability
Isoelectronics
Isostructural
Octahedral layers
One-dimensional systems
Three-dimensional solids
Wave vector
title_short Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
title_full Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
title_fullStr Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
title_full_unstemmed Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
title_sort Charge density waves and electron-hole instabilities of the hidden-nesting materials P4 W12 O44, γ - and η-Mo4 O11
dc.creator.none.fl_str_mv Guster, Bogdan|||0000-0003-1305-1862
Pruneda, Miguel|||0000-0002-3621-6095
Ordejon, Pablo|||0000-0002-2353-2793
Canadell Casanova, Enric|||0000-0002-4663-5226
Pouget, Jean-Paul|||0000-0002-6244-389X
author Guster, Bogdan|||0000-0003-1305-1862
author_facet Guster, Bogdan|||0000-0003-1305-1862
Pruneda, Miguel|||0000-0002-3621-6095
Ordejon, Pablo|||0000-0002-2353-2793
Canadell Casanova, Enric|||0000-0002-4663-5226
Pouget, Jean-Paul|||0000-0002-6244-389X
author_role author
author2 Pruneda, Miguel|||0000-0002-3621-6095
Ordejon, Pablo|||0000-0002-2353-2793
Canadell Casanova, Enric|||0000-0002-4663-5226
Pouget, Jean-Paul|||0000-0002-6244-389X
author2_role author
author
author
author
dc.subject.none.fl_str_mv Charge-density-wave instabilities
Charge-density-waves
Electron hole
Hole-instability
Isoelectronics
Isostructural
Octahedral layers
One-dimensional systems
Three-dimensional solids
Wave vector
topic Charge-density-wave instabilities
Charge-density-waves
Electron hole
Hole-instability
Isoelectronics
Isostructural
Octahedral layers
One-dimensional systems
Three-dimensional solids
Wave vector
description 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.
publishDate 2024
dc.date.none.fl_str_mv 2
2024-01-01
2024
2024-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/307868
https://dx.doi.org/urn:doi:10.1103/PhysRevB.110.094103
url https://ddd.uab.cat/record/307868
https://dx.doi.org/urn:doi:10.1103/PhysRevB.110.094103
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2022-139776NB-C62
Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 CEX2021-001214-S
Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 PID2022-139776NB-C61
Agencia Estatal de Investigación https://doi.org/10.13039/501100011033 CEX2023-0001263-S
Agència de Gestió d'Ajuts Universitaris i de Recerca https://doi.org/10.13039/501100003030 2021/SGR-01519
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
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