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Setting Limits on Supersymmetry Using Simplified Models
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Hubbard physics in the PAW GW approximation.

J M Booth1, D W Drumm1, P S Casey2

  • 1Theoretical Chemical and Quantum Physics, School of Science, RMIT University, Melbourne, VIC, Australia.

The Journal of Chemical Physics
|July 3, 2016
PubMed
Summary
This summary is machine-generated.

Simulating the Hubbard Model with modified GW calculations reveals Mott gaps in CuO and distinguishes vanadium dioxide phases. This approach accurately captures strong electron interactions for condensed matter systems.

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Area of Science:

  • Condensed Matter Physics
  • Computational Materials Science
  • Solid-State Chemistry

Background:

  • The Hubbard Model is crucial for understanding strongly correlated electron systems.
  • Distinguishing between different insulating mechanisms (Mott vs. band insulators) is key in materials science.

Purpose of the Study:

  • To develop and validate a computational method for simulating the Hubbard Model in realistic systems.
  • To elucidate the insulating mechanisms in CuO and vanadium dioxide (VO2).

Main Methods:

  • Modified Projector-Augmented Wave GW (PAW-GW) calculations with zero wavevector screening.
  • Application of the method to CuO and both M1 and M2 phases of VO2.

Main Results:

  • Simulated Mott gap in CuO by splitting Fermi level states into upper and lower Hubbard bands.
  • Observed giant spectral weight transfer upon electron doping in CuO.
  • Differentiated M1 VO2 (band insulator due to Peierls pairing) from M2 VO2 (Mott insulator due to on-site interactions).

Conclusions:

  • Modified PAW-GW calculations effectively capture Hubbard Model physics in non-nested systems.
  • The study clarifies the distinct electronic structures and insulating behaviors of CuO and VO2 phases.