Structural, electronic and elastic properties of Zn3As2

In this paper, we report ab initio studies of structural, electronic and elastic properties of a II-V group semiconductor compound, Zn3As2 along with its experimental Compton profile (CP). For experimental CP, 59.54 keV gamma ray (radiation source:5 Ci 241Am) spectrometer is used and to deal with the theoretical part, density functional theory, Hartree-Fock as well as the hybrid functional theory, implemented in CRYSTAL code, are used. A full structure optimization following an equation of state calculation is performed to get the structural parameters. Further directional CPs, band structure, density of states, Mulliken population analysis and elastic properties have also been computed. A concurrence-test with experimental CP proves hybrid scheme to provide the best results in the present case.