Th 3Ni 2B 2N 3 a possible new superconducting compound: insights from electronic band structure

Abstract

La 3Ni 2B 2N 3, which is similar to YNi 2B 2C 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 T C, we have studied the compound Th 3Ni 2B 2N 3, by the first principles full potential electronic structure calculations by the linear augmented plane wave method. We get similar band structure for Th 3Ni 2B 2N 3 as found for La 3Ni 2B 2N 3, 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 La 3Ni 2B 2N 3. The main increase is due to the increased hybridization of the 5 f states as seen by the more prominent low energy tail in the Th-component density of states. Based on this enhancement we predict Th 3Ni 2B 2N 3 to be a high temperature superconductor with a T c in excess of 30 K.