The calculated magnetic, electronic and thermodynamic properties of Ce3Co29Si4B10 compound

The magnetic moment, lattice parameter and atom fraction coordinates for Ce 3 Co 29 Si 4 B 10 are calculated by the first-principles GGA+U method, and the results indicate that the calculated and experimental values are basically accordant when U =2.6 eV. We study the interaction effect and orbital hybridization between Co and Ce atoms. The projected density of states at U =2.6 eV which provided by Co-2c, Ce-2b and Ce-4d sites are contrasted with else U values. Meanwhile the electron density of states for different sites and the distance between various atoms are exhibited. In addition, the thermodynamic properties of Ce 3 Co 29 Si 4 B 10 are evaluated by using a series of interatomic pair potentials.