Electronic and structural properties of Li-Al co-doped MgB2

By means of first-principles calculations we investigate the possibility to achieve an effective 'isoelectronic' doping by the co-incorporation of Al and Li in MgB2. Our results show that Al and Li solubility limits do allow incorporation of Al and Li in MgB2, but the effect on electronic structure of co-doping in MgB2 is far from trivial, suggesting that Li incorporation does not contributes to the superconducting properties of co-doped MgB2. (c) 2007 Elsevier B.V. All rights reserved.