Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

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dc.authoridYildirim, Ahmet -- 0000-0003-1495-0288
dc.contributor.authorKoç, Hüsnü
dc.contributor.authorYıldırım, Ahmet
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:36:23Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:36:23Z
dc.date.issued2012
dc.department[Koc, H. -- Yildirim, A.] Siirt Univ, Dept Phys, TR-56100 Siirt, Turkey -- [Deligoz, E.] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkey
dc.description.abstractThe structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.
dc.identifier.doi10.1088/1674-1056/21/9/097102
dc.identifier.issn1674-1056
dc.identifier.issn1741-4199
dc.identifier.issue9en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/1674-1056/21/9/097102
dc.identifier.urihttps://hdl.handle.net/20.500.12451/3282
dc.identifier.volume21en_US
dc.identifier.wosWOS:000308870300065
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP PUBLISHING LTD
dc.relation.ispartofCHINESE PHYSICS B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPdGa
dc.subjectvibrational properties
dc.subjectoptical properties
dc.subjectelastic constants
dc.titleAb initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
dc.typeArticle

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