Variation in electronic and optical responses due to phase transformation of SrZrO3 from cubic to orthorhombic under high pressure: a computational insight

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dc.authoridFarman, Dr. Muhamamd/0000-0001-7616-0500
dc.contributor.authorRizwan, M.
dc.contributor.authorFarman, M.
dc.contributor.authorAkgul, A.
dc.contributor.authorUsman, Z.
dc.contributor.authorAnam, S.
dc.date.accessioned2024-12-24T19:24:59Z
dc.date.available2024-12-24T19:24:59Z
dc.date.issued2022
dc.departmentSiirt Üniversitesi
dc.description.abstractIn this paper, phase transition in SrZrO3 under high pressure has been investigated computationally using first principles calculation with ultra-soft pseudo-potential and generalized gradient approximation suggested by Perdew, Burke, and Ernzerhof correlation functional. The point where the enthalpy vs pressure curves of cubic and orthorhombic phases coincide is observed for the evaluation of phase transition pressure. The phase transition from cubic to orthorhombic has been observed at 72.0 GPa pressure. At phase transition, the electronic band gap, total density of states, lattice parameter, volume and optical properties of SrZrO3 are explored. The band gap as well as the lattice parameter and volume reduce during phase transformation from cubic to orthorhombic. The band gap values at 67.0 GPa for cubic and orthorhombic phases are simultaneously 3.418 eV and 4.117 eV whereas at final pressure of 74.0 GPa, these values are 3.368 eV and 4.108 eV, respectively. The calculated and reported values of refractive index, dielectric function and absorption spectra are comparable. The calculated values of static refractive index are 2.1 and 2.2 for cubic and orthorhombic SrZrO3, respectively.
dc.identifier.doi10.1007/s12648-021-02031-2
dc.identifier.endpage1067
dc.identifier.issn0973-1458
dc.identifier.issn0974-9845
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85102256284
dc.identifier.scopusqualityQ2
dc.identifier.startpage1059
dc.identifier.urihttps://doi.org/10.1007/s12648-021-02031-2
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6221
dc.identifier.volume96
dc.identifier.wosWOS:000626789300005
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIndian Assoc Cultivation Science
dc.relation.ispartofIndian Journal of Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectDensity of states
dc.subjectLattice parameter
dc.subjectOptical properties
dc.subjectPhase transition
dc.titleVariation in electronic and optical responses due to phase transformation of SrZrO3 from cubic to orthorhombic under high pressure: a computational insight
dc.typeArticle

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