Electronic structure of Li2Pd3B and Li2Pt3B

Abstract

Li2Pd3B is known to be superconducting, while the isotypical Li2Pt3B compound is not. Electronic structures of Li2Pd3B and Li2Pt3B have been calculated in order to obtain an insight into this surprising difference, through an analysis of the differences in the band structures. The electronic structures of these systems were obtained using the Full Potential Linear Augmented Plane Wave plus local orbitals (FP-LAPW+lo) method and it was found that four bands cross the Fermi level (EF). Out of these four bands, only two bands contribute significantly to the density of states at the EF. One of these bands is a hole band and the other an electron band. Thus at least a two-band model is required for studying the electronic properties of the Pd and Pt compounds. These two bands are rather narrow and hence the coulombic correlations effects can be significant.