Theoretical compton profile of fcc zinc (Zn)

Abstract

Theoretical Compton profile values are calculated for Zn by adopting different models i.e. (RFA, FA, and FE) models and were compared with the experimental results obtained from the literature. In this work we suppose the crystal structure of Zn to be fcc as that was already suggested by N. I. Papanicolaou et al. with his studies on Ti, TiH2 1986, Zr, ZrH2 1988. The text contains few ideas we have discussed regarding this task, the cohesive energy is obtained accordingly, the purpose of computing it was to check the ability of the renormalized free atom (RFA) scheme in reproducing the cohesive energy of the transition metals. The band structure and the density of state were obtained (for comparison purpose for both of fcc and hcp structures) by using Burai which is a graphical user interface with the PWscf code that was included in the Quantum-Espresso with exchange–correlation of PBE (Perdew-Burke-Emzerhof) for the hcp structure and with the local density approximation (LDA) of PZ (Perdew-Zunger) for the fcc structure. The calculations for both structures (fcc, hcp) were done with full relativistic calculations including the spin–orbit coupling. The RFA 4s2 3d10 for zinc is found to give better agreement than the free atom (FA), free electron (FE) in comparison with the experimental profile.