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

Author:
M. Divi?   J. Rusz  


Journal:
Applied Physics A (Materials Science Processing)


Issue Date:
2002


Abstract(summary):

A theoretical investigation of the rare earth (R 3+) localized 4f electron states and band energy spectrum of RGa 2 intermetallics and RNi 2B 2C 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 DyGa 2 and NdNi 2 B 2C


Page:
s772-s774


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