Anisotropic normal-state properties of the MgB2 superconductor

TL;DR

This study investigates the anisotropic normal-state electronic properties of MgB2 and related compounds, linking band contributions and anisotropy to superconducting behavior and doping effects using first-principles calculations.

Contribution

It provides a detailed analysis of how doping and band anisotropy influence the superconducting properties of MgB2 and similar materials, highlighting the role of sigma and pi bands.

Findings

Sigma-band conductivity decreases with Al doping.

Superconductivity diminishes as sigma-band anisotropy reduces.

Certain dopants eliminate sigma-bands at the Fermi level.

Abstract

Based on the experimentally found existence of two gaps in MgB2 (one gap associated to the boron sigma-states and the other to the boron pi-states), the different contributions to the transport properties, electrical conductivity and Hall coefficient, were studied using the full potential-linearized augmented plane wave method and the generalized gradient approximation. MgB2 doping was analyzed in the rigid band approximation. This permitted the study of the partial substitution of magnesium for aluminium (Mg1-xAlxB2) as well as other substitutions such as AB2 (A=Be, Zr, Nb and Ta). The sigma-bands (boron sigma-states), which are associated to the large superconducting gap, are very anisotropic at EF, while the pi-bands have very little anisotropic character. In (Mg1-xAlxB2) Tc diminishes with Al content, the other compounds are not superconductors. In this work it was found that with electron doping, such as Al substitution, the sigma-band conductivity decreases and the corresponding bands become less anisotropic. sigma-band contribution for BeB2 and ScB2 at EF is very small and the anisotropy is much lower. For Zr, Nb and Ta there are no sigma-bands at EF. These results give a connection between superconductivity and the character of the sigma-band; band conductivity and band anisotropy. This gives a plausible explanation for the diminution of Tc with different doping of MgB2.