First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

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dc.authoridYildirim, Ahmet -- 0000-0003-1495-0288
dc.contributor.authorYıldırım, Ahmet
dc.contributor.authorKoç, H.
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:36Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:36Z
dc.date.issued2012
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.
dc.identifier.doi10.1088/1674-1056/21/3/037101
dc.identifier.issn1674-1056
dc.identifier.issn1741-4199
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/1674-1056/21/3/037101
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5651
dc.identifier.volume21en_US
dc.identifier.wosWOS:000301341400059
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP Publishing
dc.relation.ispartofChinese Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPd2Ga
dc.subjectVibrational Properties
dc.subjectOptical Properties
dc.subjectElastic Constants
dc.titleFirst-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga
dc.typeArticle

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