Electronic structure of Li2Pd3B and Li2Pt3B

TL;DR

This study compares the electronic structures of superconducting Li2Pd3B and non-superconducting Li2Pt3B using advanced calculations, revealing key differences in their band structures that influence their superconducting properties.

Contribution

It provides detailed electronic structure analysis of Li2Pd3B and Li2Pt3B, highlighting the importance of specific bands near the Fermi level for superconductivity.

Findings

Four bands cross the Fermi level in both compounds.

Only two bands significantly contribute to the density of states at EF.

A two-band model is necessary for understanding their electronic properties.

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.