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Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb
Abstract
We propose an energy functional for localized electron systems that corresponds to the constrained-local-density approximation (LDA) but includes some corrections for spin and orbital polarization to take Hund's first and second rules into account. The discontinuity of the one-electron potential known for an exact density functional can be easily incorporated in LDA in the scope of our formalism. Applications of the method to the electronic structure and configurational stability of d impurities in Rb are presented.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Zheng, T., Wang, J., Xia, Z., Wang, G., & Duan, Z. (2023) · Journal of Materials Chemistry A · doi:10.1039/d3ta03271j · Cited by 54
Zhao, Y., Tang, M., & He, L. (2024) · Molecular Catalysis · doi:10.1016/j.mcat.2023.113785 · Cited by 23
Spin-Orientation-Dependent O2 Adsorption Mechanism in Fe Single-Atom Catalysts
Xie, J., & Duan, Z. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c05219 · Cited by 13
Metadata
- Authors
- Solovyev, I. V., Dederichs, P. H., & Anisimov, V. I.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-12-15
- Volume
- 50
- Issue
- 23
- Pages
- 16861-16871
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2066548531
- Cited by
- 818
- References
- 1
- FWCI
- 1.95
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb. https://app.cochat.ai/papers/10.1103/physrevb.50.16861
- The paper
- Solovyev, I. V., Dederichs, P. H., & Anisimov, V. I. (1994). Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in Rb. Physical Review B. https://doi.org/10.1103/physrevb.50.16861
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