The Mechanical and Electronic Properties of Ternary Rare-Earth Hexaboride LaxNd8-xB6 (x = 0, 1, 7, 8) Materials

We have carried out density functional theory to study the lattice constants and electronic properties of LaB6, NdB6, Nd-doped LaB6, and La-doped NdB6. The lattice constant, intra-octahedral bond, inter-octahedral boron bond, and positional parameter (z) were calculated for LaB6, La7Nd1B6, La1Nd7B6, and NdB6. Our results show that the doped Nd increases the lattice constant of La7Nd1B6. Likewise, La-doping leads to an increase in the lattice constant of the La1Nd7B6. The PDOSs of LaB6, B of LaB6, La7Nd1B6, B of La7Nd1B6, La1Nd7B6, B of La1Nd7B6, NdB6, and B of NdB6 were calculated. La d-electron bands cross the Fermi energy, showing classical conductor behavior. The charge density results indicate that light and dark colors show high and low-intensity zones, respectively. La1Nd7B6 has a low-density region and LaB6 has a high-density region. The LaB6 midpoint has strong charge density peaks. Weak peaks are also observed for La1Nd7B6. Thus, ternary REB6 has good potential for many applications. This article reports an investigation of the electronic features and structural parameters of binary and ternary hexaborides.