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 M1 and M2 forms of vanadium dioxide are fundamentally different types of insulator. Standard GW calculations are sufficient to open a gap in M1 VO2, 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 M2 structure, however, opens a gap from strong on-site interactions; it is a Mott insulator.
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28 June 2016
Research Article|
June 27 2016
Hubbard physics in the PAW GW approximation
J. M. Booth;
J. M. Booth
a)
1Theoretical Chemical and Quantum Physics, School of Science,
RMIT University
, Melbourne, VIC, Australia
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D. W. Drumm;
D. W. Drumm
1Theoretical Chemical and Quantum Physics, School of Science,
RMIT University
, Melbourne, VIC, Australia
2
Australian Research Council Centre of Excellence for Nanoscale BioPhotonics
, School of Science, RMIT University, Melbourne, VIC, Australia
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P. S. Casey;
P. S. Casey
3
CSIRO Manufacturing
, Clayton, VIC, Australia
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J. S. Smith;
J. S. Smith
1Theoretical Chemical and Quantum Physics, School of Science,
RMIT University
, Melbourne, VIC, Australia
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S. P. Russo
S. P. Russo
1Theoretical Chemical and Quantum Physics, School of Science,
RMIT University
, Melbourne, VIC, Australia
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J. M. Booth
1,a)
D. W. Drumm
1,2
P. S. Casey
3
J. S. Smith
1
S. P. Russo
1
1Theoretical Chemical and Quantum Physics, School of Science,
RMIT University
, Melbourne, VIC, Australia
2
Australian Research Council Centre of Excellence for Nanoscale BioPhotonics
, School of Science, RMIT University, Melbourne, VIC, Australia
3
CSIRO Manufacturing
, Clayton, VIC, Australia
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 144, 244110 (2016)
Article history
Received:
April 29 2016
Accepted:
June 09 2016
Citation
J. M. Booth, D. W. Drumm, P. S. Casey, J. S. Smith, S. P. Russo; Hubbard physics in the PAW GW approximation. J. Chem. Phys. 28 June 2016; 144 (24): 244110. https://doi.org/10.1063/1.4954508
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