Hubbard physics in the PAW GW approximation

Journal Article · Tue Jun 28 04:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4954508· OSTI ID:22676004

Smith, J. S.; Russo, S. P. ^[1]; Drumm, D. W. ^[1]; Casey, P. S. ^[2]

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1. Theoretical Chemical and Quantum Physics, School of Science, RMIT University, Melbourne, VIC (Australia)
2. CSIRO Manufacturing, Clayton, VIC (Australia)

It is demonstrated that the signatures of the Hubbard Model in the strongly interacting regime can be simulated by modifying the screening in the limit of zero wavevector in Projector-Augmented Wave GW calculations for systems without significant nesting. This modification, when applied to the Mott insulator CuO, results in the opening of the Mott gap by the splitting of states at the Fermi level into upper and lower Hubbard bands, and exhibits a giant transfer of spectral weight upon electron doping. The method is also employed to clearly illustrate that the M{sub 1} and M{sub 2} forms of vanadium dioxide are fundamentally different types of insulator. Standard GW calculations are sufficient to open a gap in M{sub 1} VO{sub 2}, which arise from the Peierls pairing filling the valence band, creating homopolar bonds. The valence band wavefunctions are stabilized with respect to the conduction band, reducing polarizability and pushing the conduction band eigenvalues to higher energy. The M{sub 2} structure, however, opens a gap from strong on-site interactions; it is a Mott insulator.

• OSTI ID: 22676004
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 144; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
APPROXIMATIONS
COPPER OXIDES
DOPED MATERIALS
FERMI LEVEL
HUBBARD MODEL
VANADIUM OXIDES
WAVE FUNCTIONS