Nature of the hole states in Li-doped NiO

作者：Chen Hungru^*; Harding John H

来源：Physical Review B, 2012, 85(11): 115127.

DOI：10.1103/PhysRevB.85.115127

We have performed density functional calculations on Li0.125Ni0.875O using both the HSE06 hybrid functional and the density functional theory (DFT) + U method. Contrary to previous calculations, both methods show that the system is better described with the hole localized on the nickel ion (which is thus formally Ni3+) rather than in the oxygen valence band. We discuss the experimental results in the light of this finding and show that it is consistent with the available data.

• 出版日期2012-3-28