First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride

The plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the bulk modulus, thermal expansion coefficient and heat capacity of LaB6. The quasi-harmonic Debye model, using a set of total energy versusvolume obtained with the plane-wave pseudopotential method, is applied to the study of the thermal properties and vibrational effects. We analyse the bulk modulus of LaB6 up to 1500K. The elastic properties calculations show that our system is mechanically stable. For the heat capacity and the thermal expansion, significant differences in properties are observed above 300K. The calculated zero pressure bulk modulus is in good agreement with theexperimental data. Moreover, the Debye temperatures are determined from the non-equilibrium Gibbs functions and compared to available data.