期刊
PHYSICAL REVIEW LETTERS
卷 118, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.118.126401
关键词
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资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, as a part of the Computational Materials Science Program
- National Science Foundation [DMR-1410132]
- National High Magnetic Field Laboratory
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1410132] Funding Source: National Science Foundation
We derive an exact operatorial reformulation of the rotational invariant slave boson method, and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables us to treat strong electron correlations, spin-orbit coupling, and crystal field splittings on the same footing by exploiting the gauge invariance of the mean-field equations. We apply our theory to the archetypical nuclear fuel UO2 and show that the ground state of this system displays a pronounced orbital differentiation within the 5f manifold, with Mott-localized Gamma(8) and extended Gamma(7) electrons.
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