First Principle Study of the Electronic Structure of Gd2SrAl2O7
The ground state electronic structure of Gd2SrAl2O7 are calculated using first principles, we found that only the Density functional theory (DFT) + U can correctly describe the Gd2SrAl2O7 as a charge-transfer type insulator. Gd-O and Al-O bonds have strong covalent character and Sr-O is a perfect ionic bond. The band gap of Gd2SrAl2O7is 3.9 eV, and it is opened due the large U correction for 4f orbit.
Wei Pan and Jianghong Gong
J. Feng et al., "First Principle Study of the Electronic Structure of Gd2SrAl2O7", Key Engineering Materials, Vols. 434-435, pp. 448-450, 2010