4 research outputs found
Rare-earth impurities in CoMnSi: an opportunity to improve Half-Metallicity at finite temperatures
We analyse the effects of doping Holmium impurities into the full-Heusler
ferromagnetic alloy CoMnSi. Experimental results, as well as theoretical
calculations within Density Functional Theory in the "Local Density
Approximation plus Hubbard U" framework show that the holmium moment is aligned
antiparallely to that of the transition metal atoms. According to the
electronic structure calculations, substituting Ho on Co sites introduces a
finite density of states in the minority spin gap, while substitution on the Mn
sites preserves the half-metallic character.Comment: 22 pages, 8 figures. published in PR
Half-metallic ferromagnetism and spin polarization in CrO2: a detailed VCA study
Contains fulltext :
72328.pdf (preprint version ) (Open Access)7 p
Ab initio typical medium theory of substitutional disorder
By merging single-site typical medium theory with density-functional theory, we introduce a self-consistent framework for electronic-structure calculations of materials with substitutional disorder which takes into account Anderson localization. The scheme and details of the implementation are presented and applied to the hypothetical alloy LicBe1-c, and the results are compared with those obtained with the coherent potential approximation. Furthermore, we demonstrate that Anderson localization suppresses ferromagnetic order for a very low concentration of (i) carbon impurities substituting oxygen in MgO1-cCc and (ii) manganese impurities substituting magnesium in Mg1-cMncO for the low-spin magnetic configuration