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The electronic and magnetic structures of UCu 2 X 2 germanide and silicide are revisited in view of existing controversy from experimental findings. From self-consistent calculations carried out within the local spin density functional theory using the augmented spherical wave method, the ground state is found to be ferromagnetic within simple and super cell setups. An analysis of...
First principles investigation of the electronic and magnetic properties of YFe2 and YFe2H3 within the density functional theory (DFT). The electronic and magnetic properties of YFe2 and of its hydride system YFe2H3 are studied within the local spin density functional theory. Analyses of the density of states (DOS) and of the crystal orbital overlap populations (COOP) allowed us to provide an explanation...
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