Electronic calculations on fluorides and oxides of Zr, Hf and Th

The band gaps of the oxides and fluorides of zirconium, hafnium and thorium are calculated by means of two quantum chemical methods. Through the first the gap is estimated as a one-electron energy given by the HUMO–LOMO splitting, while through the second it is obtained as the energy difference between electronic potentials of crystal clusters computed at their experimental configuration. Doping effects for these compounds are also analyzed via substitutional impurities on Pr4+ sites.