Superconductivity in Y-Pd-C-B intermetallics

Amongst the family of anti-perovskites, the materials with general formula RM3X (R and M are metals, X=B, C, N) are isostructural with superconducting MgCNi3. From a survey of literature it was found that the Y-Pd-C-B system has one of the highest superconducting transition temperatures (∼ 23 K) amongst the intermetallic compounds. Since YPd3 with AuCu3 structure has good hydrogen storage properties, boron and carbon can also be easily incorporated at its interstitials sites. The electronic properties of borides and carbides of Y-Pd have therefore been investigated by density functional theory based full potential linearized augmented plane wave (FP-LAPW) and projector augmented wave (PAW) methods. The energy bands, Fermi surfaces and density of states as well as the transport and vibrational properties were calculated to study the stability and superconducting properties of these alloys