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.
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| http://dx.doi.org/10.1063/1.3666851 | DOI Listing |
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