Electronic and Optical Properties of RB6 (R=La, Nd): A Computer Aided Design

Abstract

A first-principles study of LaB6 and NdB6 has been done in order to investigate their lattice constants, cell volumes, electronic structures and optical properties. Our electronic structure calculations show that the hybridizing of the Nd-p, d bands and the B-s, p states may be the main reason that NdB6 can retain its stability under ambient conditions. The DOS at EF are 0.94 and 13.70 for LaB6 and NdB6, respectively. The corresponding electronic specific heats are also obtained. Besides, the computed static reflectivities are 0.25 and 0.74 for LaB6 and NdB6, respectively. The calculated results are in good agreement with the theoretical results, although the static reflectivity of LaB6 is not consistent with the static reflectivity given in Ref. [3].