Physical Review B· 2012
Improving the modified Becke-Johnson exchange potential
- 891citations
- 2012year
Short summary
A reparametrization of the modified Becke-Johnson (TB-mBJ) exchange potential improves its accuracy in predicting electronic band gaps for a wider range of solids.
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Key points
- The TB-mBJ potential accurately predicts electronic band structures and gaps for many solids.
- It can underestimate band gaps for specific groups of solids.
- Reparametrizing the potential's coefficients with a larger test set improves band gap prediction accuracy.
- Alternative methods for determining the parameter 'c' were explored but were less effective than reparametrization.
AI-generated from the title and abstract; the full text is not read.
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 $|\ensuremath{\nabla}\ensuremath{\rho}|/\ensuremath{\rho}$ in the unit cell for the determination of parameter $c$, which determines the amount of the screening contribution. Among these different possibilities, the best one seems to be a reparametrization of the coefficients, which leads to a much more balanced description of the band gaps.
The authors' abstract, as published at the source. Physical Review B, 2012 · DOI ↗
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Field: Condensed Matter Physics
Condensed Matter PhysicsPhysics and Astronomy