Ab-initio Study on Electronic Properties of Rocksalt SnAs

摘要

Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions F→K→X→F→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms.The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding.Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.