Hubbard u through polaronic defect states

HIGHLIGHTS

• who: Stefano Falletta from the (UNIVERSITY) have published the research: Hubbard U through polaronic defect states, in the Journal: (JOURNAL)
• what: The authors determine the Hubbard parameter U by using polaronic defect states to explicitly enforce the piecewise linearity of the total energy upon electron occupation. The authors determine the Hubbard parameter Uk through the enforcement of Eq . In Fig 2, the authors show the evolution of the band gaps obtained with DFT + U as function of U and of the band gaps obtained with PBE0(u03b1) as a function of u03b1. The authors evaluate . . .
  

   

  

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