Magnetic properties of NdNi2B2C from first principles calculations

The crystal field (CF) interaction was calculated from first principles for the NdNi2B2C borocarbide. The parameters of the CF Hamiltonian were used to obtain the CF splitting of the ground state multiplet of the Nd3+ ion. This allows a comparison of the calculated specific heat and magnetic susceptibility of NdNi2B2C with the experiment yielding qualitatively good agreement.