An ab initio study was made of the structural, elastic, lattice-dynamic and thermodynamic properties of rare-earth hexaborides. The calculations were carried out within the density-functional theory and linear-response formalism using pseudopotentials and a plane-wave basis. Thermodynamic properties of LaB6, obtained from the quasi-harmonic approximation, were in good agreement with available experimental data.

Ab initio Lattice Dynamics and Thermodynamics of Rare-Earth Hexaborides LaB6 and CeB6. Gürel, T., Eryiǧit, R.: Physical Review B, 2010, 82[10], 104302