Th3Ni2B2N3 a possible new superconducting compound: insights from electronic band structure

La3Ni2B2N3, which is similar to YNi2B2C and related borocarbides, was earlier studied by the electronic structure calculations [D.J. Singh, W.E. Pickett, Phys. Rev. B 51 (1995) 8668.], and was predicted to be a 3-D metal. In search of new compounds of the borocarbide and related families to get higher TC, we have studied the compound Th3Ni2B2N3, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th3Ni2B2N3 as found for La3Ni2B2N3, and the various atom-split component density of states show similar properties. The total electron density of states at Fermi level has been increased to about 92 states per Ry per f.u. as compared to 57 states per Ry per f.u. in La3Ni2B2N3. The main increase is due to the increased hybridization of the 5f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th3Ni2B2N3 to be a high temperature superconductor with a Tc in excess of 30 K.