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dc.creatorZagorac, Jelena B.
dc.creatorZagorac, Dejan
dc.creatorRosić, Milena
dc.creatorSchon, J. C.
dc.creatorMatović, Branko
dc.date.accessioned2018-03-01T17:50:04Z
dc.date.available2018-03-01T17:50:04Z
dc.date.issued2017
dc.identifier.issn1466-8033 (print)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/1719
dc.description.abstractAluminum nitride (AlN) is a compound with wide technological applications from optics to electronics. At ambient pressure and temperature, AlN has a hexagonal wurtzite type of structure, while the zinc blende (ZnS) type of structure is found in very thin films. At high pressures, a first-order phase transformation from the wurtzite structure to a rock salt type structure has been observed. This study covers the experimentally observed modifications of AlN, investigates their relations and searches for new possible modifications. Therefore, data mining of over 140000 structure candidates has been performed, followed by local optimizations at the ab initio level with Hartree-Fock, LDA, and B3LYP functionals. Finally, twelve structure candidates have proven to be the most promising ones. These include the novel metastable AlN polytypes and the 5-5-type as a possible high pressure candidate of AlN.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45012/RS//
dc.rightsrestrictedAccessen
dc.sourceCrystEngCommen
dc.titleStructure prediction of aluminum nitride combining data mining and quantum mechanicsen
dc.typearticleen
dcterms.abstractСцхон, Ј. Ц.; Загорац Јелена; Загорац, Д.; Росић Милена; Матовић Бранко;
dc.citation.volume19
dc.citation.issue35
dc.citation.spage5259
dc.citation.epage5268
dc.identifier.wos000410291500013
dc.identifier.doi10.1039/c7ce01039g
dc.identifier.scopus2-s2.0-85029388667


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