Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)

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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.authorÖzışık, Hacı
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:27:53Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:27:53Z
dc.date.issued2010
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractTo investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional theory. Some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants, shear modulus, Young's modulus, and Poisson's ratio are calculated. The phonon dispersion curves, electronic band-structures, and total and partial density of states have also been calculated for ground state C6 phase of GeI2. Our results show that this structure has got 1.72 eV direct band gap. Our secondary results on the temperature-dependent behavior of thermodynamical properties such as entropy, heat capacity, internal energy, and free energy are also presented for the same compounds. The obtained results are in good agreement with the available experimental and other theoretical data.
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. The authors thank to Mrs. Mesude Bayrakci for technical support.
dc.identifier.doi10.1016/j.commatsci.2010.08.026
dc.identifier.endpage355en_US
dc.identifier.issn0927-0256
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage349en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2010.08.026
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5947
dc.identifier.volume50en_US
dc.identifier.wosWOS:000285657600013
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherELSEVIER SCIENCE BV
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectGermanium Diiodide
dc.subjectMechanical Properties
dc.subjectLattice Dynamical Properties
dc.subjectAb-initio Calculations
dc.titleStructural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)
dc.typeArticle

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