Slave boson theory of orbital differentiation with crystal field effects: Application to UO2

Lanatà, Nicola; Yao, Yongxin; Deng, Xiaoyu; Dobrosavljević, Vladimir; Kotliar, Gabriel

doi:10.1103/PhysRevLett.118.126401

Slave boson theory of orbital differentiation with crystal field effects: Application to ${UO}_{2}$

Journal Article · Thu Mar 23 00:00:00 EDT 2017 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.118.126401· OSTI ID:1355902

Lanatà, Nicola ^[1]; Yao, Yongxin ^[2]; Deng, Xiaoyu ^[3]; Dobrosavljević, Vladimir ^[1]; Kotliar, Gabriel ^[4]

Florida State Univ., Tallahassee, FL (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
Rutgers Univ., Piscataway, NJ (United States)
Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

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. Furthermore, 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 Γ₈ and extended Γ₇ electrons.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1355902

Alternate ID(s):: OSTI ID: 1348053
OSTI ID: 1357791

Report Number(s):: IS-J--9331

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 12 Vol. 118; ISSN 0031-9007; ISSN PRLTAO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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