Band folding and Fermi surface in antiferromagnetic NdB6.

Abstract

The self-consistent electronic structure of antiferromagnetic ${\mathrm{NdB}}_{6}$ is investigated for the purpose of deriving systematic properties in rare-earth hexaboride systems. Employing the linearized muffin-tin-orbital band method within the local-density approximation, band structures and Fermi surfaces of both paramagnetic and antiferromagnetic phases of ${\mathrm{NdB}}_{6}$ are determined. Results are compared with those of non-f-electron system, ${\mathrm{LaB}}_{6}$, and also with de Haas--van Alphen experiments. Overall electronic properties of paramagnetic ${\mathrm{NdB}}_{6}$ are similar to the ones of ${\mathrm{LaB}}_{6}$. The band structure and Fermi surface in the antiferromagnetic phase of ${\mathrm{NdB}}_{6}$ are accounted for rather well by a folding mechanism of paramagnetic counterparts.