D.D. Awschalom, J.-M. Halbout
Journal of Magnetism and Magnetic Materials
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.
D.D. Awschalom, J.-M. Halbout
Journal of Magnetism and Magnetic Materials
R. Ghez, M.B. Small
JES
K.A. Chao
Physical Review B
A. Gangulee, F.M. D'Heurle
Thin Solid Films