The study of structural, electronic, elastic and optical properties in Be1−xZnxTe alloys

Abstract

Structural, optical and electronic properties, elastic constants of Be1−xZnxTe alloys have been studied by employing Castep program based on density functional theory (DFT). The Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, forbidden band gap, Fermi energy and Kramers–Kronig relations; dielectric constants, the refractive index, absorption coefficient, energy loss function have been found through calculations. Apart from these results the elastic constants and bulk modulus were obtained experimentally, using X-ray measurement and Vegard׳s law with aim comparison. These properties of ternary alloys were explored using the properties of binary alloys. It is seen that results obtained from both methods are all in agreement. Be1−xZnxTe alloy also shows the alloy ionic character for x=0.25. When the Zn is increased, the ionic property of all alloys is increases. Furthermore, as the alloy with x=0.25 shows a flexible characteristic property, other alloys become brittle one.