Compton scattering study and electronic structure of different phases of NH4NO3

In this paper, we present energy bands, density of states and the nature of hydrogen bonding in different temperature-dependent phases of NH4NO3, namely phases II (357–398 K), III (305–357 K) and IV (257–305 K), using the full potential linearized augmented plane wave and linear combination of atomic orbitals (LCAO) methods. Both band structure calculations show the insulating character of the II–IV phases of NH4NO3. In addition, we have reported the isotropic Compton profile of NH4NO3(IV) measured using 661.65 keV γ-radiation from a 137Cs isotope. The experimental momentum density has been compared with that based on density functional theory (DFT) and Hartree–Fock schemes within the LCAO method. It is seen that the LCAO with hybridization of DFT and Hartree–Fock (so-called B3LYP) gives better agreement with the present Compton profile measurement. (paper)