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Theoretical Prediction by Dft on Properties of ??-Srta2o6 Crystal

dc.authorscopusid 16318466500
dc.authorscopusid 57201999264
dc.authorscopusid 55921648100
dc.authorwosid Aycibin, Murat/Aaa-4462-2019
dc.authorwosid Erzen, Mehmet/Mbh-3331-2025
dc.contributor.author Aycibin, Murat
dc.contributor.author Erzen, Mehmet
dc.contributor.author Akkus, Harun
dc.date.accessioned 2025-05-10T17:20:27Z
dc.date.available 2025-05-10T17:20:27Z
dc.date.issued 2023
dc.department T.C. Van Yüzüncü Yıl Üniversitesi en_US
dc.department-temp [Aycibin, Murat; Akkus, Harun] Van Yuzuncu Yil Univ, Fac Sci, Dept Phys, TR-65080 Van, Turkiye; [Aycibin, Murat] Mersin Univ, Vocat Sch Tech Sci, Dept Med Serv & Tech, TR-33334 Mersin, Turkiye; [Erzen, Mehmet] Van Yuzuncu Yil Univ, Inst Nat & Appl Sci, Dept Phys, TR-65080 Van, Turkiye en_US
dc.description.abstract Based on the Density Functional Theory (DFT) electronic band structure, state density, linear optics, elastic, dynamic and thermodynamic properties of /3 '-SrTa2O6 crystal with P4/mbm (No. 127) space group were in-vestigated with the help of ABINIT and Wien2k code. In the study, it was found that the /3 '-SrTa2O6 crystal is classified as a semiconductor with an indirect bandgap. For this crystal, the dielectric function was obtained and optical constants such as energy loss function, extinction coefficient, absorption coefficient and reflectivity were calculated. The components of the elastic stiffness tensor, the phonon dispersion, the state density and the contribution of each atom to the state density were obtained. Finally, thermodynamic properties were deter-mined for the /3 '-SrTa2O6 crystal. Furthermore, the changes in free energy (F), internal energy (E), entropy (S) and heat capacity (C) depending on the temperature were investigated. en_US
dc.description.woscitationindex Science Citation Index Expanded
dc.identifier.doi 10.2298/PAC2301001A
dc.identifier.issn 1820-6131
dc.identifier.issn 2406-1034
dc.identifier.issue 1 en_US
dc.identifier.scopus 2-s2.0-85162250686
dc.identifier.scopusquality Q3
dc.identifier.uri https://doi.org/10.2298/PAC2301001A
dc.identifier.uri https://hdl.handle.net/20.500.14720/10105
dc.identifier.volume 17 en_US
dc.identifier.wos WOS:000992754900003
dc.identifier.wosquality Q3
dc.language.iso en en_US
dc.publisher Univ Novi Sad, Fac Technology en_US
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.rights info:eu-repo/semantics/openAccess en_US
dc.subject Dft en_US
dc.subject Electronic Structure en_US
dc.subject Elastic en_US
dc.subject Optical en_US
dc.subject Thermodynamic Properties en_US
dc.title Theoretical Prediction by Dft on Properties of ??-Srta2o6 Crystal en_US
dc.type Article en_US

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