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Fully relativistic description of magnetic Compton profiles with an application to UFe2

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Benea, D; Mankovsky, S; Ebert, H

Editorial: PHYSICAL REVIEW B, 73, p.094411, 2006.

Rezumat:

The magnetic Compton profile of UFe2 has been calculated using the spin-polarized relativistic Korringa-Kohn-Rostoker band-structure method. For this purpose a corresponding fully relativistic scheme to determine the magnetic Compton profile has been developed. This approach accounts for magnetism as well as all relativistic effects on the same footing, as it is indispensable when dealing with the electronic structure of magnetic compounds containing heavy elements. Results obtained for the magnetic Compton profile of UFe2 are found in good agreement with experimental data of Lawson An analysis of the component-resolved contributions to the magnetic Compton profile shows that there is no strict one-to-one relation to the corresponding spin moments. In addition an appreciable site-site interference contribution is found.

Cuvinte cheie: MOMENTUM DENSITY; RANDOM ALLOYS; SPIN-DENSITY; SCATTERING; NICKEL