The stabilities, electronic structures and elastic properties of Rb-As systems

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; OZISIK, HACI -- 0000-0002-4011-1720; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorBoğaz Özışık, Havva
dc.contributor.authorÇolako?lu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:55Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:55Z
dc.date.issued2012
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe structural, electronic and elastic properties of Rb-As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3As in Na3As, Cu3P and Li3Bi structures, and Rb5As4 in the A(5)B(4) structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.
dc.identifier.doi10.1088/1674-1056/21/4/047101
dc.identifier.issn1674-1056
dc.identifier.issue4en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/1674-1056/21/4/047101
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4495
dc.identifier.volume21en_US
dc.identifier.wosWOS:000302790300067
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP PUBLISHING LTD
dc.relation.ispartofChinese Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb-initio Calculations
dc.subjectStructural Properties
dc.subjectElectronic Properties
dc.subjectElastic Properties
dc.subjectRb-As Compounds
dc.titleThe stabilities, electronic structures and elastic properties of Rb-As systems
dc.typeArticle

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