Self-consistent calculations of the energy band structure were carried out using the non-relativistic symmetrized APW method. A one-electron potential was constructed on the basis of the X alpha method. The calculation was repeated for two special values of the exchange parameter, i.e. alpha =1.0 and 2/3. The two calculated band structures did not differ significantly in their essential features. They were characterized by wide B sp bands and La sd bands. The La d bands appeared near to the Fermi energy, E F, and a strong hybridization of the La d and B sp bands occurred. The strong hybridization caused a large wave-vector dependence of the d bands, and EF cut one such d band. These results accounted well for various small effective masses observed in LaB6. The calculated density of states for the valence bands agreed well with X-ray photo-emission measurements.

Energy Band Structure and Fermi Surface of LaB6 by a Self-Consistent APW Method. Hasegawa, A., Yanase, A.: Journal of Physics F, 1977, 7[7], 1245-60