Electronic Structure Computation for Functional Materials

Principal Investigator: A/P Su Haibin

The electronic structure of MgB2 has received much attention since the discovery of its superconductivity at an astonishing high temperature of 39 K. This material is bound to be a model system in efforts to understand superconducting properties from first-principles calculations. We have studied the valence-electron distribution in the MgB2 showing that each Mg atom has donated two electrons to the boron layer, suggesting that electrons, populating in the honeycomb boron layer, are mainly located in the pxy orbitals between neighboring boron atoms. Hence MgB2 is a highly anisotropic BCS superconductor, with the majority of the charge carriers located in the graphitelike B plane.