G. Will, N. Masciocchi, et al.
Zeitschrift fur Kristallographie - New Crystal Structures
We have implemented the so-called local density approximation (LDA) plus the Hubbard parameter U method (LDA+U), in a formalism based on the projector augmented wave (PAW) method and calculated the ground-state properties of NiO and its optical properties. Good agreement with the measured ground-state antiferromagnetic magnetic moment and optical properties are obtained for U = 5 eV. The enhancement of the O 2p near the top of the valence states increases with the value of U. At intermediate U, the nature of the band gap is a mixture of charge transfer and Ni d → d excitations. © 2000 Elsevier Science B.V. All rights reserved.
G. Will, N. Masciocchi, et al.
Zeitschrift fur Kristallographie - New Crystal Structures
C.M. Brown, L. Cristofolini, et al.
Chemistry of Materials
Heinz Schmid, Hans Biebuyck, et al.
Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures
O.F. Schirmer, K.W. Blazey, et al.
Physical Review B