357 research outputs found
Electronic, magnetic and transport properties of Fe intercalated 2H-TaS studied by means of the KKR-CPA method
The electronic, magnetic and transport properties of Fe intercalated
2H-TaS have been investigated by means of the Korringa-Kohn-Rostoker (KKR)
method. The non-stoichiometry and disorder in the system has been accounted for
using the Coherent Potential Approximation (CPA) alloy theory. A pronounced
influence of disorder on the spin magnetic moment has been found for the
ferro-magnetically ordered material. The same applies for the spin-orbit
induced orbital magnetic moment and magneto-crystalline anisotropy energy. The
temperature-dependence of the resistivity of disordered 2H-FeTaS
investigated on the basis of the Kubo-St\v{r}eda formalism in combination with
the alloy analogy model has been found in very satisfying agreement with
experimental data. This also holds for the temperature dependent anomalous Hall
resistivity . The role of thermally induced lattice
vibrations and spin fluctuations for the transport properties is discussed in
detail
Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni
We compute the Compton profile of Ni using the Local Density Approximation of
Density Functional Theory supplemented with electronic correlations treated at
different levels. The total/magnetic Compton profiles show not only
quantitative but also qualitative significant differences depending weather
Hubbard corrections are treated at a mean field +U or in a more sophisticated
dynamic way. Our aim is to discuss the range and capability of electronic
correlations to modify the kinetic energy along specific spatial directions.
The second and the fourth order moments of the difference in the Compton
profiles are discussed as a function of the strength of local Coulomb
interaction .Comment: 10 pages, 7 figs., submitted to PR
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