First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4

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dc.contributor.authorBeltran, Armando
dc.contributor.authorGracia, Lourdes [UNESP]
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorAndres, Juan
dc.contributor.institutionUniv Jaume 1
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.date.accessioned2014-12-03T13:08:37Z
dc.date.available2014-12-03T13:08:37Z
dc.date.issued2014-02-20
dc.description.abstractWe have performed a systematic first-principles investigation by using the density functional formalism with the nonlocal B3LYP approximation to calculate structural and electronic properties as well as phase transitions under pressure of silver molybdate, Ag2MoO4. Five phases have been considered: tetragonal Ag2MoO4 (with normal and inverse P4(1)22 structures), beta-Ag2MoO4 (cubic spinel structure), olivine-type (orthorhombic structure), and alpha-Ag2MoO4 (tetragonal K2NiF4-type structure). Numerical and analytical fittings have been conducted to determine the equilibrium unit cell geometry and equation-of-state parameters for all structures and compounds involved in the phase diagram. Pressure dependencies of band structures, energy gaps, density-of-states (DOS), and vibrational frequencies were investigated. Theoretical results show that the inverse Ag2MoO4 with P4(1)22 symmetry is more stable above 15 GPa than the normal spinel structure, while the tetragonal structure is slightly more stable than the cubic representation above 6 GPa due to a tetragonal distortion. We determined the stability against decomposition of Ag2MoO4 toward binary oxides (MoO2, MoO3, Ag2O, AgO, and Ag2O3), metal (Ag and Mo), oxygen, and Ag2Mo2O7. Theoretical results point out that beta-Ag2MoO4 can decompose into Ag2Mo2O7 and Ag2O at 12 GPa.en
dc.description.affiliationUniv Jaume 1, Dept Quim Fis & Analit, E-12080 Castellon de La Plana, Spain
dc.description.affiliationUniv Estadual Paulista, INCTMN UNESP, BR-14801907 Araraquara, SP, Brazil
dc.description.affiliationUniv Fed Sao Carlos, INCTMN UFSCar, BR-13565905 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, INCTMN UNESP, BR-14801907 Araraquara, SP, Brazil
dc.description.sponsorshipGeneralitat Valenciana
dc.description.sponsorshipMinisterio de Ciencia e Innovacion Programa de Cooperacion Cientifica con Iberoamerica (Brazil)
dc.description.sponsorshipMinisterio de Educacion, Cultura y Deporte
dc.description.sponsorshipSpanish MALTA-Consolider Ingenio Program
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdGeneralitat ValencianaPrometeo/2009/053
dc.description.sponsorshipIdMinisterio de Ciencia e Innovacion Programa de Cooperacion Cientifica con Iberoamerica (Brazil)CTQ2009-14541-C02
dc.description.sponsorshipIdMinisterio de Educacion, Cultura y DeportePHB2009-0065
dc.description.sponsorshipIdSpanish MALTA-Consolider Ingenio ProgramCSD2007-00045
dc.description.sponsorshipIdCNPq: 573636/2008-7
dc.description.sponsorshipIdCNPq: 150753/2013-6
dc.format.extent3724-3732
dc.identifierhttp://dx.doi.org/10.1021/jp4118024
dc.identifier.citationJournal Of Physical Chemistry C. Washington: Amer Chemical Soc, v. 118, n. 7, p. 3724-3732, 2014.
dc.identifier.doi10.1021/jp4118024
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11449/111395
dc.identifier.wosWOS:000331861700039
dc.language.isoeng
dc.publisherAmer Chemical Soc
dc.relation.ispartofJournal of Physical Chemistry C
dc.relation.ispartofjcr4.484
dc.relation.ispartofsjr2,135
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleFirst-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4en
dc.typeArtigo
dcterms.rightsHolderAmer Chemical Soc
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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