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

Abstract

The structural, electronic, optical properties and elastic constants of Be_1-xZn_xSe alloys were studied through using CASTEP program that grounds on density function theory (DFT). As the exchange correlation, GGA (Generalized Gradients Approximation) and LDA(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

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