Fundamental Electronic Properties and Elastic Properties of Lanthanum Hexaboride: A Computer Aided Design

Abstract

We have carried out first-principles calculations to study the lattice constants, elastic constants and some fundamental electronic properties of lanthanum hexaboride under different pressures. The calculated bulk modulus and lattice constant are in agreement with previous theoretical results. The elastic constants increase with applied pressure increasing. LaB6can retain its stability up to 5GPa. The valence band near Fermi energy is dominated by the La-5d band hybridized with the B-2p state, with small contributions of the La-s, p states. Our results are compared with some experiments and discussed in light of previous theoretical investigations.