Adıyaman Üniversitesi Kurumsal Arşivi

Structural, electronic, elastic, optical and vibrational properties of MAl2O4 (M = Co and Mn) aluminate spinels

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dc.contributor.author Akbudak, Salih
dc.contributor.author Kushwaha, A. K.
dc.contributor.author Uğur, Şule
dc.contributor.author Uğur, Gökay
dc.contributor.author Ocak, Hamza Yaşar
dc.date.accessioned 2024-11-11T12:33:48Z
dc.date.available 2024-11-11T12:33:48Z
dc.date.issued 2018
dc.identifier.issn 0272-8842
dc.identifier.uri http://dspace.adiyaman.edu.tr:8080/xmlui/handle/20.500.12414/5399
dc.description.abstract First principles density functional theory calculations were performed to study structural, electronic, elastic, optical and vibrational properties of CoAL(2)O(4) and MnAl2O4 aluminate spinels. Computed ground state properties such as unit-cell parameter and oxygen positional parameter differ by less than 1% from previously available theoretical and experimental results. However, the bulk modulus differs by less than 4% difference from available theoretical and experimental values for CoAl2O4 and less than 10% for MnAl2O4. Zone-center phonon frequencies and the phonon spectrum along high symmetry direction together with the phonon density of states were calculated using supercell method. Bandgaps of CoAl2O4 and MnAl2O4 were obtained as 1.78 and 2.21 eV respectively. CoAl2O4 was found to be more ionic than the MnAl2O4 spinel. And quasi harmonic method was used to calculate the Debye temperature for the studied compounds. tr
dc.language.iso en tr
dc.publisher ELSEVIER SCI LTD tr
dc.subject Spinels tr
dc.subject Ab initio tr
dc.subject Density-functional theory tr
dc.subject Semiconductors tr
dc.title Structural, electronic, elastic, optical and vibrational properties of MAl2O4 (M = Co and Mn) aluminate spinels tr
dc.type Article tr
dc.contributor.authorID 0000-0002-2483-2835 tr
dc.contributor.authorID 0000-0001-6710-8815 tr
dc.contributor.authorID /0000-0003-4764-4113 tr
dc.contributor.department Adiyaman Univ, Fac Arts & Sci, Dept Phys tr
dc.contributor.department KN Govt PG Coll, Dept Phys, tr
dc.contributor.department Gazi Univ, Dept Phys, Fac Sci tr
dc.contributor.department Dumlupinar Univ, Fac Arts & Sci, Dept Phys tr
dc.identifier.endpage 316 tr
dc.identifier.issue 1 tr
dc.identifier.startpage 310 tr
dc.identifier.volume 44 tr
dc.source.title CERAMICS INTERNATIONAL tr


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