Fermi Surfaces of Diborides: MgB2 and ZrB2

Abstract

We provide a comparison of accurate full potential band calculations of the Fermi surfaces areas and masses of MgB2 and ZrB2 with the de Haas-van Alphen date of Yelland et al. and Tanaka et al., respectively. The discrepancies in areas in MgB2 can be removed by a shift of sigma-bands downward with respect to pi-bands by 0.24 eV. Comparison of effective masses lead to orbit averaged electron-phonon coupling constants lambda(sigma)=1.3 (both orbits), lambda(pi)=0.5. The required band shifts, which we interpret as an exchange attraction for sigma states beyond local density band theory, reduces the number of holes from 0.15 to 0.11 holes per cell. This makes the occurrence of superconductivity in MgB2 a somewhat closer call than previously recognized, and increases the likelihood that additional holes can lead to an increased Tc.