Abstract
The formation energy and local magnetic moment of a series of point defects in CaB6 are computed using a supercell approach within the generalized gradient approximation to density functional theory. It is found that the substitution of Ca by La does not lead to the formation of a local moment, while a neutral B6 vacancy carries a moment of 2.4 Bohr magnetons. A plausible mechanism for the ferromagnetic ordering of these moments is suggested. Since the same broken B-B bonds appear on the preferred (100) cleavage planes of the CaB6 structure, it is argued that internal surfaces in polycrystals as well as external surfaces in general will make a large contribution to the observed magnetization.
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