Characterization of platinum nitride from first-principles calculations

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dc.citation.epage8en_US
dc.citation.issueNumber48en_US
dc.citation.spage1en_US
dc.citation.volumeNumber21en_US
dc.contributor.authorYıldız, A.en_US
dc.contributor.authorAkıncı, Ü.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorSökmen, İ.en_US
dc.date.accessioned2016-02-08T10:00:51Z
dc.date.available2016-02-08T10:00:51Z
dc.date.issued2009en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations within the density functional theory. The equilibrium structural parameters and bulk moduli are computed within both the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the equation of state (EOS) calculated within the LDA for the pyrite structure with the experimental results demonstrates an excellent agreement, hence the use of the LDA rather than the GGA is essential. Complete sets of elastic moduli are presented for cubic forms. The analysis of the results reveal that the pyrite phase with PtN2 stoichiometry leads to the formation of a hard material with the shear modulus G = 206 GPa. The electronic structure of pyrite PtN2 is given, which shows a narrow indirect gap. The vibrational properties of platinum nitride are investigated in detail from lattice dynamical calculations. The calculations show that fluorite and pyrite structures are dynamically stable as well. However, the calculated vibrational modes of pyrite PtN2 do not show complete agreement with experimental Raman frequencies.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:00:51Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2009en
dc.identifier.doi10.1088/0953-8984/21/48/485403en_US
dc.identifier.issn1361-648X
dc.identifier.urihttp://hdl.handle.net/11693/22494
dc.language.isoEnglishen_US
dc.publisherInstitute of Physics Publishingen_US
dc.relation.isversionofhttp://dx.doi.org/10.1088/0953-8984/21/48/485403en_US
dc.source.titleJournal of Physics: Condensed Matteren_US
dc.subjectBulk modulusen_US
dc.subjectComplete setsen_US
dc.subjectCubic formen_US
dc.subjectDynamical calculationsen_US
dc.subjectEquation of stateen_US
dc.subjectFirst-principles calculationen_US
dc.subjectGeneralized gradient approximationsen_US
dc.subjectGround state propertiesen_US
dc.subjectHard materialen_US
dc.subjectPlane waveen_US
dc.subjectPlatinum nitrideen_US
dc.subjectPseudopotential calculationen_US
dc.subjectRaman frequenciesen_US
dc.subjectRock salten_US
dc.subjectShear modulusen_US
dc.subjectStructural parameteren_US
dc.subjectSystematic studyen_US
dc.subjectVibrational modesen_US
dc.subjectVibrational propertiesen_US
dc.subjectZinc-blendeen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic structureen_US
dc.subjectEquations of stateen_US
dc.subjectFluorsparen_US
dc.subjectNitridesen_US
dc.subjectPlatinumen_US
dc.subjectPyritesen_US
dc.subjectStoichiometryen_US
dc.subjectZincen_US
dc.subjectElastic modulien_US
dc.titleCharacterization of platinum nitride from first-principles calculationsen_US
dc.typeArticleen_US

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