An ab initio study of the structural, elastic, electronic, optical properties and phonons of the double perovskite oxides Sr2AlXO6 (X=Ta, Nb, V). (February 2016)

• Record Type: Journal Article
• Authors: Ghebouli, B.; Ghebouli, M.A.; Choutri, H.; Fatmi, M.; Chihi, T.; Louail, L.; Bouhemadou, A.; Bin-Omran, S.; Khenata, R.; Khachai, H.
• Is Part Of: Materials science in semiconductor processing. Volume 42:Part 3(2016:Feb.)
• Page Start: 405
• Page End: 412
• Publication Date: 2016-02
• Subjects: Sr2AlVO6 -- Band gaps -- Double perovskite; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2015.09.026
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: We report ab initio density functional theory calculations of the structural, elastic, electronic and optical properties of the double perovskite oxides Sr2 AlXO6 (X=Ta, Nb, V). We have predicted a direct Г–Г band gap in Sr2 AlXO6 (X=Ta, Nb) and an indirect Г–X band gap for Sr2 AlVO6 . The fundamental band gap increases linearly when the pressure is enhanced in the range 0–20 GPa. The frequency dependent of complex dielectric function, absorption, reflectivity and electron energy loss function were investigated in the range 0–40 eV. Features such as lattice constant, bulk modulus, elastic constants, band structure, total and local densities of states have been computed.