Theoretical study of cation doping effect on the electronic conductivity of Li4Ti5O12

The electronic band structures of pristine and Cr-, Fe-, Ni- or Mg-doped Li4Ti5O12 have been calculated by first-principles local-density calculations. Analysis is carried out for the band gaps and density of states of these materials. It is shown that Cr or Mg doping can improve the electronic conduction of Li4Ti5O12, but Ni or Fe doping does not have such an effect. The mechanism for the improved electronic conduction is also proposed. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim