The structural, elastic and vibrational properties of the DyX (X = P, As) compounds

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720; Colakoglu, Kemal -- 0000-0003-4108-2404;
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÇiftçi Öztekin, Yasemin
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:39Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:39Z
dc.date.issued2011
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractA detailed theoretical study of the structural, elastic and vibrational properties of DyX (X = P, As) compounds is presented in this paper by performing ab initio calculations based on density functional theory using the VASP code. For describing the interaction between electrons and ions, the projector-augmented wave method is used. The generalized-gradient approximation is chosen for the exchange-correlation functional. The calculated structural parameters, such as the lattice constant, bulk modulus and second-order elastic constants, are presented. The high-pressure phase of both compounds is investigated and the phase transition pressure from NaCl (B1) to high-pressure phase (B2) is determined. To gain further information, we have calculated the Zener anisotropy factor (A), Poisson's ratio (nu), Young's modulus (E), shear modulus (C'), elastic wave velocities, Debye temperature, phonon frequencies and one-phonon density of states for the B1 structure of these compounds. The temperature-dependent variations of some thermodynamic properties such as entropy, heat capacity, internal energy and free energy are also predicted for the same compounds in the B1 phase.
dc.description.sponsorshipGazi University [05/2010-51]
dc.description.sponsorshipThis work was supported by Gazi University Research-Project Unit under project no. 05/2010-51.
dc.identifier.doi10.1088/0031-8949/83/03/035601
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue3en_US
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1088/0031-8949/83/03/035601
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5904
dc.identifier.volume83en_US
dc.identifier.wosWOS:000287917200016
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP Publishing
dc.relation.ispartofPhysica Scripta
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleThe structural, elastic and vibrational properties of the DyX (X = P, As) compounds
dc.typeArticle

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