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In search of the ground-state crystal structure of Ta2O5 from ab initio and Monte Carlo simulations

dc.contributor.authorPedrielli, Aen_US
dc.contributor.authorPugno, NMen_US
dc.contributor.authorDapor, Men_US
dc.contributor.authorTaioli, Sen_US
dc.date.accessioned2022-12-16T11:24:08Z
dc.date.available2022-09-26en_US
dc.date.issued2023en_US
dc.identifier.issn0927-0256en_US
dc.identifier.otherARTN 111828
dc.identifier.otherARTN 111828
dc.identifier.otherARTN 111828en_US
dc.identifier.otherARTN 111828en_US
dc.identifier.otherARTN 111828en_US
dc.identifier.otherARTN 111828en_US
dc.identifier.otherARTN 111828en_US
dc.identifier.otherARTN 111828en_US
dc.identifier.urihttps://qmro.qmul.ac.uk/xmlui/handle/123456789/83216
dc.relation.ispartofCOMPUTATIONAL MATERIALS SCIENCEen_US
dc.subjectGround state structural model of thermallyen_US
dc.subjectgrown tantalum oxideen_US
dc.subjectReflection energy loss spectraen_US
dc.subjectTime-dependent density functional theoryen_US
dc.subjectHybrid functionalsen_US
dc.subjectCharge Transport Monte Carlo approachen_US
dc.titleIn search of the ground-state crystal structure of Ta2O5 from ab initio and Monte Carlo simulationsen_US
dc.typeArticle
dc.identifier.doi10.1016/j.commatsci.2022.111828en_US
pubs.author-urlhttps://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000868424000002&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=612ae0d773dcbdba3046f6df545e9f6aen_US
pubs.notesNot knownen_US
pubs.publication-statusPublisheden_US
pubs.volume216en_US


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