The electronic structure and bonding properties were investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure was consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bond in the compound were estimated by analyzing the Mulliken charge density population. The calculated results revealed the coexistence of covalent, ionic and metallic bonding in this system and partially explained its high efficiency as a thermionic emitter.

Ab initio Calculations of the Electronic Structure and Bonding Characteristics of LaB6. Hossain, F.M., Riley, D.P., Murch, G.E.: Physical Review B, 2005, 72[23], 235101