The Study of Structural, Electronic, Elastic and Optical Properties of Be1-XZnxSe Alloys

Authors : Ali GÜLTEKİN, Mustafa ÖZTÜRK, Mehmet TAMER, Yunus BAŞ, Süleyman ÖZÇELİK

Pages : 577-586

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Publication Date : 2015-12-28

Article Type : Research Paper

Abstract :The structural, electronic, optical properties and elastic constants of Be 1-x Zn x Se alloys were studied through using CASTEP program that grounds on density function theory insert ignore into journalissuearticles values(DFT);. As the exchange correlation, GGA insert ignore into journalissuearticles values(Generalized Gradients Approximation); and LDAinsert ignore into journalissuearticles values(Local-Density Approximation); were taken. For compounds, by using elastic constants, Bulk modulus, banned bandwidth, Kleinman parameter Fermi energy and Kramers- Kronig  relations; dielectric constants, refractive index, absorption coefficient and loss coefficient were calculated. In addition to this, elastic constants, Bulk modulus were obtained via X-Ray machine depending on Vegard’s law. Ternary alloys were founded by using the properties of binary compounds. The results that were founded by both of these methods were found to be compatible. 
Keywords : DFT, CASTEP, BeZnSe, Vegards