Mechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation

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dc.contributor.authorKoc, Husnu
dc.contributor.authorSimsek, Sevket
dc.contributor.authorPalaz, Selami
dc.contributor.authorOltulu, Oral
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:23:54Z
dc.date.available2024-12-24T19:23:54Z
dc.date.issued2015
dc.departmentSiirt Üniversitesi
dc.description19th International Conference on Ternary and Multinary Compounds (ICTMC) -- SEP 01-05, 2014 -- Niigata, JAPAN
dc.description.abstractWe have performed a first principles study of the structural, elastic and electronic properties of orthorhombic SnS and GeS compounds using the density functional theory within the local density approximation. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, Debye temperature, and hardness have also been estimated in the present work. All of the calculated modulus and Poisson's ratio for SnS were less than the same parameters for GeS. Our calculations have discovered the large anisotropy of elastic parameters in the (100) and (010)-planes for both compounds. The band structures of orthorhombic SnS and GeS have been calculated along high symmetry directions in the first Brillouin zone (BZ). The calculation results for the band gap of Sn(Ge) S gave E-g=0.256 eV (0.852 eV) and has an indirect character for an interband transition. The real and imaginary parts of dielectric functions and (by using these results) the optical constant such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant were calculated. All of the principal features and singularities of the dielectric functions for both compounds were found in the energy region between 2 eV and 20 eV.
dc.description.sponsorshipJapan Soc Appl Physics,Murata Sci Fdn,Niigata Prefecture,Nakaya Corporat,NAMICS Corporat,Tokyo Instruments Inc,Bunkoukeiki Co Ltd,Fdn Promot Mat Sci & Technol Japan,Int Servo Data Corporat,Osaka Asahi Metal Mfg Co Ltd,TOYO Corporat,ULVAC TECHNO Ltd,Japan Soc Appl Physics, Japanese Profess Grp Multinary Compounds & Solar Cells
dc.identifier.doi10.1002/pssc.201400245
dc.identifier.endpage658
dc.identifier.issn1862-6351
dc.identifier.issue6
dc.identifier.scopus2-s2.0-84931564036
dc.identifier.scopusqualityN/A
dc.identifier.startpage651
dc.identifier.urihttps://doi.org/10.1002/pssc.201400245
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5739
dc.identifier.volume12
dc.identifier.wosWOS:000360198000038
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofPhysica Status Solidi C: Current Topics in Solid State Physics, Vol 12, No 6
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectab initio calculation
dc.subjectelectronic structure
dc.subjectmechanical properties
dc.subjectoptical properties
dc.titleMechanical, electronic, and optical properties of the A4B6 layered ferroelectrics: ab initio calculation
dc.typeConference Object

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