DFTU study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxide

Handle URI:
http://hdl.handle.net/10754/562558
Title:
DFTU study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxide
Authors:
Goumri-Said, Souraya; Kanoun, Mohammed
Abstract:
By means of first-principles calculations, the structural, elastic, electronic, magnetic and optical properties of pentalanthanum hexamolybdenum henicosaoxide (La 5Mo 6O 21) were studied in detail. No experimental or theoretical investigations of its physical properties have previously been reported in the literature. Our results reveal that La 5Mo 6O 21 is metallic with high ionic character due to the oxygen composition. The bonding characterization was achieved by analysis of valence charge density and the electronic localized functions. Flexibility and ease of deformation of the tetrahedral units appears to be important for the ion conduction mechanisms. The magnetic moment was evaluated to be 8.03 μ B, principally induced by Mo d-orbitals and La f-orbitals and the polarization of the oxygen by molybdenum. The optical spectra were analyzed by means of the electronic structure. The future advances will depend on achieving a fundamental understanding of the structural, defect and mechanistic features of ion conducting materials. © 2012 Elsevier Inc. All rights reserved.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
Elsevier
Journal:
Journal of Solid State Chemistry
Issue Date:
Jan-2013
DOI:
10.1016/j.jssc.2012.08.042
Type:
Article
ISSN:
00224596
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorGoumri-Said, Sourayaen
dc.contributor.authorKanoun, Mohammeden
dc.date.accessioned2015-08-03T10:42:38Zen
dc.date.available2015-08-03T10:42:38Zen
dc.date.issued2013-01en
dc.identifier.issn00224596en
dc.identifier.doi10.1016/j.jssc.2012.08.042en
dc.identifier.urihttp://hdl.handle.net/10754/562558en
dc.description.abstractBy means of first-principles calculations, the structural, elastic, electronic, magnetic and optical properties of pentalanthanum hexamolybdenum henicosaoxide (La 5Mo 6O 21) were studied in detail. No experimental or theoretical investigations of its physical properties have previously been reported in the literature. Our results reveal that La 5Mo 6O 21 is metallic with high ionic character due to the oxygen composition. The bonding characterization was achieved by analysis of valence charge density and the electronic localized functions. Flexibility and ease of deformation of the tetrahedral units appears to be important for the ion conduction mechanisms. The magnetic moment was evaluated to be 8.03 μ B, principally induced by Mo d-orbitals and La f-orbitals and the polarization of the oxygen by molybdenum. The optical spectra were analyzed by means of the electronic structure. The future advances will depend on achieving a fundamental understanding of the structural, defect and mechanistic features of ion conducting materials. © 2012 Elsevier Inc. All rights reserved.en
dc.publisherElsevieren
dc.subjectDFTUen
dc.subjectElectronic structureen
dc.subjectIonic conductoren
dc.subjectLAMOXen
dc.titleDFTU study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxideen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalJournal of Solid State Chemistryen
kaust.authorGoumri-Said, Sourayaen
kaust.authorKanoun, Mohammeden
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