Structural, electronic, and elastic properties of K-As compounds: a first principles study

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720; Colakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorBoğaz Özışık, Havva
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Haci
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:38Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:38Z
dc.date.issued2012
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractFirst-principle calculations are performed to investigate the structural, elastic and electronic properties of K-As compounds (KAs in NaP, LiAs and AuCu-type structures, KAs2 in MgCu2-type structure, K3As in Na3As, Cu3P and Li3Bi-type structures, and K5As4 in A(5)B(4)-type structure). The lattice parameters, cohesive energy, formation energy, bulk modulus, and the first derivative of bulk modulus (to fit to the Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained, and the phase transition pressure is also predicted. The repeated calculations on the electronic band structures and the related partial density of states are also given. The calculated second-order elastic constants based on the stress-strain method and the other related quantities such as Young's modulus, shear modulus, Poisson's ratio, sound velocities, Debye temperature, and shear anisotropy factors for considered structures are presented, and trends are discussed.
dc.description.sponsorshipGazi University Research - Project unit [05/2009-55]
dc.description.sponsorshipThis work is supported by Gazi University Research - Project unit under Project No: 05/2009-55.
dc.identifier.doi10.1007/s00894-011-1331-x
dc.identifier.endpage3112en_US
dc.identifier.issn1610-2940
dc.identifier.issue7en_US
dc.identifier.pmid22207041
dc.identifier.scopusqualityQ2
dc.identifier.startpage3101en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-011-1331-x
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5901
dc.identifier.volume18en_US
dc.identifier.wosWOS:000305602900020
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSPRINGER
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAlkaline Metal Pnictides
dc.subjectElastic Properties
dc.subjectElectronic Pproperties
dc.subjectK-As Compounds
dc.titleStructural, electronic, and elastic properties of K-As compounds: a first principles study
dc.typeArticle

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