Electronic properties of Laves phase ZrFe2 using Compton spectroscopy

Abstract

First-ever experimental Compton profile of Laves phase ZrFe2, using indigenous 20 Ci 137Cs Compton spectrometer, is presented. To analyze the experimental electron momentum density, we have deduced the theoretical Compton profiles using density functional theory (DFT) and hybridization of DFT and Hartree-Fock scheme within linear combination of atomic orbitals (LCAO) method. The energy bands and density of states are also calculated using LCAO prescription. The theoretical profile based on local density approximation gives a better agreement with the experimental profile than other reported schemes. The present investigations validate the inclusion of correlation potential of Perdew-Zunger in predicting the electronic properties of ZrFe2.