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

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dc.contributor.authorYildirim, Ahmet
dc.contributor.authorKoc, Husnu
dc.contributor.authorDeligoz, Engin
dc.date.accessioned2019-11-28T10:26:28Z
dc.date.available2019-11-28T10:26:28Z
dc.date.issued2012en_US
dc.departmentFen - Edebiyat Fakültesien_US
dc.description.abstractThe structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd 2 Ga 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.en_US
dc.description.provenanceSubmitted by Ahmet Yıldırım (ahmedoyildirim@siirt.edu.tr) on 2019-11-28T10:26:28Z No. of bitstreams: 1 5.pdf: 333985 bytes, checksum: 2e600449581cacce5ae76d3c2f8bafec (MD5)en
dc.description.provenanceMade available in DSpace on 2019-11-28T10:26:28Z (GMT). No. of bitstreams: 1 5.pdf: 333985 bytes, checksum: 2e600449581cacce5ae76d3c2f8bafec (MD5) Previous issue date: 2012en
dc.identifier.urihttps://hdl.handle.net/20.500.12604/1869
dc.identifier.wosWOS:000301341400059
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.institutionauthorYildirim, Ahmet
dc.language.isootheren_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.snmzKG_20241224
dc.titleFirst-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Gaen_US
dc.typeArticleen_US

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