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Journal of Computational Chemistry

Volumn 37, Issue 9, 2016, Pages 825-835

4f fine-structure levels as the dominant error in the electronic structures of binary lanthanide oxides

(1) Huang, Bolong a,b

a CITY UNIVERSITY OF HONG KONG (Hong Kong)

b HONG KONG POLYTECHNIC UNIVERSITY (Hong Kong)

Author keywords

electronic structure; Hubbard U; lanthanide sesquioxides; perturbation

Indexed keywords

ATOMIC PHYSICS; BAND STRUCTURE; ELECTRONIC STRUCTURE; GROUND STATE; OPTICAL TRANSITIONS; RARE EARTH ELEMENTS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

BAND STRUCTURE CALCULATION; DFT + U CALCULATIONS; FINE-STRUCTURE LEVELS; HUBBARD; LANTHANIDE SESQUIOXIDE; LINEAR RESPONSE METHOD; PERTURBATION; TRANSITION-METAL OXIDES;

ORBITAL CALCULATIONS;

EID: 84959556029 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.24272 Document Type: Article

Times cited : (55)

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