TY - JOUR
T1 - Slave Boson Theory of Orbital Differentiation with Crystal Field Effects
T2 - Application to UO2
AU - Lanatà, Nicola
AU - Yao, Yongxin
AU - Deng, Xiaoyu
AU - Dobrosavljević, Vladimir
AU - Kotliar, Gabriel
N1 - Funding Information:
This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, as a part of the Computational Materials Science Program. V.D. and N.L. were partially supported by the National Science Foundation Grant No. DMR-1410132 and the National High Magnetic Field Laboratory.
Publisher Copyright:
© 2017 American Physical Society.
PY - 2017/3/23
Y1 - 2017/3/23
N2 - 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 Γ8 and extended Γ7 electrons.
AB - 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 Γ8 and extended Γ7 electrons.
UR - http://www.scopus.com/inward/record.url?scp=85016160696&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85016160696&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.118.126401
DO - 10.1103/PhysRevLett.118.126401
M3 - Article
C2 - 28388205
AN - SCOPUS:85016160696
SN - 0031-9007
VL - 118
JO - Physical Review Letters
JF - Physical Review Letters
IS - 12
M1 - 126401
ER -