articlePhysical Review BApr 5, 2012Closed access

Improving the modified Becke-Johnson exchange potential

TU Wien

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Abstract

The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) yields very accurate electronic band structures and gaps for various types of semiconductors and insulators (e.g., $sp$ semiconductors, noble-gas solids, and transition-metal oxides). However, the TB-mBJ potential has, for a few groups of solids, the tendency to underestimate the band gap. This has led us to examine the possibility to further improve over the original TB-mBJ potential by either reparametrizing its coefficients using a larger test set of solids or defining a parametrization for small-/medium-size band-gap semiconductors only. We also checked alternatives to the average of…

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Authors

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Topics & keywords

Keywords
  • Semiconductor
  • Parametrization (atmospheric modeling)
  • Band gap
  • Condensed matter physics
  • Semiconductor materials
  • Materials science
  • Physics
  • Electronic band structure
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