title: Influence of the modified Becke-Johnson exchange potential on thermoelectric properties: application to Mg2Si.
abstract: The electronic and transport properties of Mg(2)Si are calculated using the density-functional and semi-classical Boltzmann transport theories. A detailed comparison of the efficiency of the Perdew, Burke, and Ernzerhof (PBE) and the modified Becke-Johnson (m-BJ) exchange potentials on the prediction of these properties is presented. We show that the m-BJ potential is able to predict the Mg(2)Si thermoelectric properties with better agreement with the experimental data than the PBE potential. These findings are correlated with a small modification of the valence orbitals of the materials and the opening of the gap.
authors.affiliation: Laboratoire Chimie Provence, LCP, UMR-CNRS 6264, Aix Marseille I University, case MADIREL, St Jérôme, av. Normandie-Niemen, F-13397 Marseille Cedex 20, France. pascal.boulet@univ-provence.fr
authors.forename: Pascal
authors.initials: P
authors.lastname: Boulet
authors.forename: Marie-Christine
authors.initials: MC
authors.lastname: Record