Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations

Basit Öğe Kaydı
dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKoçak, Belgin
dc.contributor.authorÇiftçi, Yasemin Öztekin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:20Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:20Z
dc.date.issued2010
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractFirst principles calculations are performed to investigate the structural, electronic, elastic, and thermodynamic properties of the less known PrN compound for various space groups: NaCl(Fm3m(2 2 5)), C5Cl(Pm3m (2 2 1)), ZB(F43m(2 1 6)), Wc(P6m2(1 8 7)), and CuAu (P4/mmm (1 2 3)). Our calculation indicates that the NaCl type structure is energetically more stable than the other phases. The calculated lattice parameters are consisted with available theoretical and experimental results. Our band structure calculations show that PrN possessess a semi-metallic character for both with and without spin polarized (SP) cases. The calculated elastic constants satisfy the mechanical stability conditions at all considered pressures and the present values are significantly higher than those of the previous results. The related mechanical properties such as Zener anisotropy factor (A), Poisson's ratio (v), Young's modulus (E), and shear modulus (C) are also computed for NaCl structure. The temperature/pressure-dependent behaviours of bulk modulus, Debye temperature, heat capacity, thermal expansion coeffient, and V/V-0 ratio estimated within the quasi-harmonic Debye model.
dc.description.sponsorshipGazi University [05/2009-16]
dc.description.sponsorshipThis work was supported by the Gazi University Research-Project Unit under Project no. 05/2009-16.
dc.identifier.doi10.1016/j.physb.2010.07.002
dc.identifier.endpage4144en_US
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.issue19en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage4139en_US
dc.identifier.urihttps://doi.org/10.1016/j.physb.2010.07.002
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5841
dc.identifier.volume405en_US
dc.identifier.wosWOS:000282453500010
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica B: Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAb Initio Calculations
dc.subjectPrN
dc.subjectElastic Properties
dc.subjectThermodynamic Properties
dc.titleStructural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations
dc.typeArticle

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