First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides

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dc.contributor.authorErkisi, Aytac
dc.contributor.authorGokoglu, Gokhan
dc.contributor.authorSurucu, Gokhan
dc.contributor.authorEllialtioglu, Recai
dc.contributor.authorYildirim, Erdem Kamil
dc.date.accessioned2020-06-25T18:22:33Z
dc.date.available2020-06-25T18:22:33Z
dc.date.issued2016
dc.departmentKırıkkale Üniversitesi
dc.descriptionGokoglu, Gokhan/0000-0002-2456-6397; SURUCU, Gokhan/0000-0002-3910-8575; Erkisi, Aytac/0000-0001-7995-7590
dc.description.abstractAmong the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised gradient approximation (GGA) within the density functional theory. On-site Coulomb interaction is also included in the calculations (GGA+U). After the determination of the stable phase, phase transition pressures have also been calculated. Then, their full structural, mechanical, electronic, optical and vibrational properties have been studied in stable orthorhombic (Pbnm) phase. Both compounds are non-magnetic insulators in their ground states. The energy gaps (E-g) of LaGaO3 and LaInO3 compounds have been found as 3.14 and 2.55eV, respectively. The calculated elastic constants and phonon dispersion curves confirm the stability of orthorhombic phase mechanically and dynamically.en_US
dc.description.sponsorshipAhi Evran University Research Project UnitAhi Evran University [PYO-KMY.4001.15.001]en_US
dc.description.sponsorshipThis work was supported by the Ahi Evran University Research Project Unit [project number PYO-KMY.4001.15.001].en_US
dc.identifier.citationclosedAccessen_US
dc.identifier.doi10.1080/14786435.2016.1189100
dc.identifier.endpage2058en_US
dc.identifier.issn1478-6435
dc.identifier.issn1478-6443
dc.identifier.issue19en_US
dc.identifier.scopus2-s2.0-84971407721
dc.identifier.scopusqualityQ3
dc.identifier.startpage2040en_US
dc.identifier.urihttps://doi.org/10.1080/14786435.2016.1189100
dc.identifier.urihttps://hdl.handle.net/20.500.12587/6798
dc.identifier.volume96en_US
dc.identifier.wosWOS:000379262100006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofPhilosophical Magazine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPerovskitesen_US
dc.subjectab initioen_US
dc.subjectband calculationsen_US
dc.subjectelasticityen_US
dc.subjectphononsen_US
dc.titleFirst-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxidesen_US
dc.typeArticle

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