A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of PrX (X=P, As)

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorKoçak, B.
dc.contributor.authorÇiftÇi, Y. O.
dc.contributor.authorÇolakoğlu, K.
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:30Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:30Z
dc.date.issued2012
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural, phase transition, elastic, lattice dynamic and thermodynamic properties of rare-earth compounds PrP and PrAs with NaCl (B1), CsCl (B2), ZB (B3), WC (B-h) and CuAu (L1(0)) structures are investigated using the first principles calculations within the generalized gradient approximation (GGA). For the total-energy calculation, we have used the projected augmented plane-wave (PAW) implementation of the Vienna Ab-initio Simulation Package (VASP). Specifically, some basic physical parameters, e.g. lattice constants, bulk modulus, elastic constants, shear modulus, Young's modulus and Poison's ratio, are predicted. The obtained equilibrium structure parameters are in excellent agreement with the experimental and theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacity and Debye temperature are calculated in wide pressure and temperature ranges. The phonon dispersion curves and corresponding one-phonon density of states (DOS) for both compounds are also computed in the NaCl (B1) structure. (C) 2011 Elsevier B.V. All rights reserved.
dc.description.sponsorshipGazi University Research-Project Unit [05/2010-51]
dc.description.sponsorshipThis work is supported by Gazi University Research-Project Unit under Project no: 05/2010-51.
dc.identifier.doi10.1016/j.physb.2011.10.038
dc.identifier.endpage323en_US
dc.identifier.issn0921-4526
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage316en_US
dc.identifier.urihttps://doi.org/10.1016/j.physb.2011.10.038
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6047
dc.identifier.volume407en_US
dc.identifier.wosWOS:000300596000006
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/closedAccess
dc.subjectAb-initio Calculations
dc.subjectElastic Properties
dc.subjectThermodynamic Properties
dc.subjectLattice Dynamics
dc.titleA first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of PrX (X=P, As)
dc.typeArticle

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