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Electronic structure and momentum densities of LaNi4.5Co0.5 using various approximations of density functional theory and hybrid models are presented. The role of different models in reproducing energy bands and momentum densities are compared and analysed. It is seen that overall topology of energy bands and density of states are similar, except some fine structures. The sensitivity of different exchange and correlation potentials in reproducing the Compton profiles is discussed. Significant charge transfer from La and Co to Ni as derived from Mulliken's population analysis depicts dominance of ionic bond in the studied magnetocaloric system. [ABSTRACT FROM AUTHOR]

Magnetic Compton profile (MCP) of Pr0.05Ni0.85Fe2.1O4 at low temperature (6K) is measured using circularly polarized radiations at SPring-8. An analysis of measured spin momentum density shows that major contribution in the total spin magnetic moment is from Ni-site and Fe-site (parallel aligned for ferromagnetic character), while the contribution of Pr is anti-ferromagneticallycoupled to the total spin moment. The absolute spin magnetic moment deduced from MCP of Pr0.05Ni0.85Fe2.1O4(2.15 µB/f.u.) is found to be in tune with the magnetic moment obtained from magnetization measurements (2.69 µB/f.u.). It is observed that the orbital magnetic moment of 0.54 µB/f.u. exist in the studied ferrite. [ABSTRACT FROM AUTHOR]