Electronic structure and cohesive properties of GaN

Abstract

The first-ever Compton profile of GaN employing high energy (662 keV) γ-radiations from a ¹³⁷Cs source has been reported. To compare our experimental momentum densities, the Compton profiles and electronic properties using density functional theory within linear combination of atomic orbitals have also been computed. The nature of bonding in GaN is compared with its isoelectronic InN using equal-valence-electron-density profiles and Mulliken’s population. To establish applicability of Compton scattering in computation of cohesive energy, the cohesive energy using the experimental and theoretical momentum densities has also been studied. The energy bands and density of states computed using DFT calculations are compared with the existing data.