Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
By O. Bengone, M. Alouani, P. Blöchl, J. Hugel. 2000
441 citations recorded by the source corpus.
The so-called local-density approximation (LDA) plus the multiorbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method, and then used to compute the insulating antiferromagnetic ground state of NiO and its optical properties. The electronic and optical properties have been investigated as a function of the Coulomb repulsion parameter U. We find that the value obtained from constrained LDA $(U=8$ eV) is not the best possible choice, whereas an intermediate value $(U=5$ eV) reproduces the experimental magnetic moment and optical properties satisfactorily. At intermediate U, the nature of the band gap is a mixture of charge transfer and Mott-Hubbard type, and becomes almost purely of the charge-transfer type at higher values of U. This is due to the enhancement of the oxygen $2p$ states near the top of the valence states with increasing U value.
Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry, Polymers and Plastics
View Paper: https://www.semanticscholar.org/paper/a7930e5e3f2396632d99f8149271b9e45152af95
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In Electronic, Optical and Magnetic Materials
In Materials Chemistry
Citations in the corpus
- Ab Initio Magneto-Optical Spectrum of Group-IV Vacancy Color Centers in Diamond (2018, result): “Therefore, we rather did not estimate this quantity from the values in the PAW sphere of the ions.”
- Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps (2021, background): “There are different types of Hubbard projectors [80], including nonorthogonalized atomic orbitals [34,81–83], orthogonalized atomic orbitals [36,37,39,84], nonorthogonalized Wannier functions [85], orthogonalized Wannier functions [86], linearized augmented plane-wave approaches [87], and projector-”
- Projector augmented wave method:ab initio molecular dynamics with full wave functions (2003, methodology): “Bengone et al (2000) implemented the LDA + U approach (Anisimov et al 1991) into the CP–PAW code.”