Slave boson theory of orbital differentiation with crystal field effects: Application to
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 UO 2 and show that the ground state of this system displays a pronounced orbital differentiation within the 5f manifold, with Mott-localized Γ 8 and extended Γ 7 electrons.
- Authors:
-
[1]
; [2]
; [3]
; [1]
; [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)
- Publication Date:
- Report Number(s):
- IS-J-9331
Journal ID: ISSN 0031-9007; PRLTAO; TRN: US1702729
- Grant/Contract Number:
- DMR-1410132; AC02-07CH11358
- Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 118; Journal Issue: 12; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Research Org:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Org:
- USDOE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
- OSTI Identifier:
- 1355902
- Alternate Identifier(s):
- OSTI ID: 1348053; OSTI ID: 1357791
Lanatà, Nicola, Yao, Yongxin, Deng, Xiaoyu, Dobrosavljević, Vladimir, and Kotliar, Gabriel. Slave boson theory of orbital differentiation with crystal field effects: Application to UO2. United States: N. p.,
Web. doi:10.1103/PhysRevLett.118.126401.
Lanatà, Nicola, Yao, Yongxin, Deng, Xiaoyu, Dobrosavljević, Vladimir, & Kotliar, Gabriel. Slave boson theory of orbital differentiation with crystal field effects: Application to UO2. United States. doi:10.1103/PhysRevLett.118.126401.
Lanatà, Nicola, Yao, Yongxin, Deng, Xiaoyu, Dobrosavljević, Vladimir, and Kotliar, Gabriel. 2017.
"Slave boson theory of orbital differentiation with crystal field effects: Application to UO2". United States.
doi:10.1103/PhysRevLett.118.126401. https://www.osti.gov/servlets/purl/1355902.
@article{osti_1355902,
title = {Slave boson theory of orbital differentiation with crystal field effects: Application to UO2},
author = {Lanatà, Nicola and Yao, Yongxin and Deng, Xiaoyu and Dobrosavljević, Vladimir and Kotliar, Gabriel},
abstractNote = {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.},
doi = {10.1103/PhysRevLett.118.126401},
journal = {Physical Review Letters},
number = 12,
volume = 118,
place = {United States},
year = {2017},
month = {3}
}
- Free Publicly Accessible Full Text
- Accepted Manuscript (Publisher)
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1103/PhysRevLett.118.126401