FIRST PRINCIPLE STUDY OF THE STRUCTURAL, ELECTRONIC, AND MECHANICAL PROPERTIES OF CUBIC FLUOROPEROVSKITES: (ZnXF3, X = Y, Bi)

In the scheme of density functional theory (DFT) and by means of the full-potential linearized augmented plane wave process within the generalized gradient approximation, the structural, electronic and elastic properties of ZnXF3 (X = Y, Bi) were investigated for the first time. The structural parameters for each compound were observed to be consistent to those reported in the literature. It is observed that both of the compounds had a narrow band gap and that one of the compounds (ZnBiF3) had a direct band gap of 0.5 eV from (M-M), while the other one (ZnYF3) had an indirect band gap from (M-X) of 1.95 eV. The total electronic properties of ZnXF3 (X = Y, Bi) were mainly controlled by the Zn atom, while in the partial electronic properties and the density of states the major contribution came from the Zn-d state and a minor contribution came from the F-p state. For the elastic properties, calculations were made of the elastic constants, the shear modulus, the anisotropy factor, Young's modulus, and the Poisson ratio was calculated. The results indicated that the present compounds were ductile and mechanically stable. The above investigations give a comprehensive insight into how these compounds may be used in designing high performance electronic devices.