1. Optical and electronic properties of orthorhombic and trigonal AXO(3) (A=Cd, Zn; X=Sn, Ge): First principle calculation
- Author
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Amirullah M. Mamedov, Haci Ozisik, Ekmel Ozbay, Sevket Simsek, Engin Deligoz, [Ozisik, Haci] Aksaray Univ, Fac Educ, Dept BOTE, Aksaray, Turkey -- [Simsek, Sevket] Hakkari Univ, Fac Engn, Dept Mat Sci & Engn, Hakkari, Turkey -- [Deligoz, Engin] Aksaray Univ, Fac Sci, Dept Phys, Aksaray, Turkey -- [Mamedovd, Amirullah M. -- Ozbay, Ekmel] Bilkent Univ, Nanotechnol Res Ctr NANOTAM, Ankara, Turkey -- [Mamedovd, Amirullah M.] Baku State Univ, Int Sci Ctr, Baku, Azerbaijan, OZISIK, HACI -- 0000-0002-4011-1720, Fen-Edebiyat Fakültesi, Hakkari Üniversitesi, Mühendislik Fakültesi, Malzeme Bilimi ve Mühendisliği Bölümü, 0-Belirlenecek, and Özbay, Ekmel
- Subjects
Environmental toxicity ,optical properties ,Materials science ,Electronic structure and optical properties ,chemistry.chemical_element ,Germanium ,02 engineering and technology ,Electronic structure ,Lead-based materials ,01 natural sciences ,0103 physical sciences ,Optical crystals ,Crystal optics ,ABO3 ,Electronic properties ,010302 applied physics ,Ab initio calculation ,Condensed matter physics ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,electronic structure ,3. Good health ,Electronic, Optical and Magnetic Materials ,Crystallography ,ABO(3) ,chemistry ,Tin ,Density functional theory ,First principle ,Orthorhombic crystal system ,0210 nano-technology ,Calculations ,First principle calculations ,Optical and electronic properties - Abstract
WOS: 000377049700011, Electronic structure and optical properties of the CdXO3 and ZnXO3 (XGe, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-based materials., project DPT-HAMIT; project DPT-FOTON; project NATO-SET [193]; project TUBITAK [113E331, 109A015, 109E301]; Turkish Academy of Sciences, This work is supported by the projects DPT-HAMIT, DPT-FOTON, NATO-SET-193 and TUBITAK under Project Nos., 113E331, 109A015, 109E301. One of the authors (Ekmel Ozbay) also acknowledges partial support from the Turkish Academy of Sciences. The numerical calculations reported in this paper were fully performed at Aksaray University, Science and Technology Application and Research Center.
- Published
- 2016