Compton profile study of ZrB_2

摘要

In this paper, we investigate the Compton profile of ZrB_2. The theoretical Compton profile of ZrB_2 is computed within the framework of density functional theory (DFT) based on linear combination of atomic orbitals (LCAO). To compare the spherically averaged theoretical values, the measurement on polycrystalline ZrB_2 is performed using 59.54 keV gamma-rays emanating from an ~(241)Am radioisotope. To estimate the charge transfer in ZrB_2, ionic model based calculations have also been performed which suggest transfer of electron from Zr to B atoms.