Point defects, ferromagnetism and transport in calcium hexaboride

Abstract

The formation energy and local magnetic moment of a series of point defects in CaB${}_6$ are computed using a supercell approach within the generalized gradient approximation to density functional theory. Based on these results, speculations are made as to the influence of these defects on electrical transport. It is found that the substitution of Ca by La does not lead to the formation of a local moment, while a neutral B${}_6$ vacancy carries a moment of 2.4 Bohr magnetons, mostly distributed over the six nearest-neighbour B atoms. 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 CaB${}_6$ 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.

Calculated defect formation energies had to be corrected, due to the use of a wrong reference energy for the perfect crystal in the original paper

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