Electronic and mechanical properties of the PdN: A first-principles study

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÇolakoğlu, K.
dc.contributor.authorÇiftçi, Y. O.
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:46Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:46Z
dc.date.issued2010
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the density-functional theory. We have considered four different crystal structures of PdN: (i) zinc-blende (ZB), (ii) rock-salt, (iii) cesium chloride, and (iv) wurtzite, and we have found the most stable structure to be ZB. The elastic constants, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, Young's modulus, shear modulus, Debye temperature, longitudinal, transverse, and average sound velocities are calculated for the most stable structure. Charge distributions and density of states are reported to understand the bonding character in the stable phases. The obtained results are compared with the other available theoretical data. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.description.sponsorshipGazi University Research-Project Unit [05/2009-55]
dc.description.sponsorshipThis work is supported by the Gazi University Research-Project Unit under project no: 05/2009-55.
dc.identifier.doi10.1002/pssb.200945578
dc.identifier.endpage2160en_US
dc.identifier.issn0370-1972
dc.identifier.issn1521-3951
dc.identifier.issue9en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage2155en_US
dc.identifier.urihttps://doi.org/10.1002/pssb.200945578
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6206
dc.identifier.volume247en_US
dc.identifier.wosWOS:000282741400003
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofPhysica Status Solidi B-Basic Solid State Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectBand Structures
dc.subjectFirst Principles Calculations
dc.subjectMechanical Properties
dc.titleElectronic and mechanical properties of the PdN: A first-principles study
dc.typeArticle

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