David B. Mitzi
Journal of Materials Chemistry
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.
David B. Mitzi
Journal of Materials Chemistry
Arvind Kumar, Jeffrey J. Welser, et al.
MRS Spring 2000
R.D. Murphy, R.O. Watts
Journal of Low Temperature Physics
Oliver Schilter, Alain Vaucher, et al.
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