Inelastic neutron scattering spectra in f-electron compounds: first-principles calculations

A theoretical investigation of the rare earth (R3+) localized 4f electron states and band energy spectrum of RGa2 intermetallics and RNi2B2C borocarbides is presented. To calculate the crystal field interaction, we used a parameter-free first-principles method based on density functional theory. It is shown that a reasonable and parameter-free theoretical description of the inelastic neutron scattering can be achieved, as is demonstrated for the particular cases DyGa2 and NdNi2B2C.