Simple correction to bandgap in IV and III-V semiconductors: an improved first-principles local density functional theory

TL;DR

This paper introduces an improved first-principles method combining FP-NMTO with van Leeuwen-Baerends correction, achieving accurate predictions of bandgaps and structural properties for semiconductors and 2D materials.

Contribution

It presents a fast, efficient computational approach that enhances the accuracy of electronic and structural property predictions in semiconductors using a refined basis set and correction techniques.

Findings

Predicted bandgaps closely match experimental values.

Lattice constants and bulk moduli are in good agreement with experiments.

Method successfully applied to 2D materials like h-BN and h-SiC.

Abstract

We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that more complete and compact basis set is critical in improving the electronic and structural properties. We exemplify the self-consistent FP-NMTO calculations on group IV and III-V semiconductors. Notably, predicted bandgaps, lattice constants, and bulk moduli are in good agreement with experiments (e.g., we find for Ge $0.86~e$V, $5.57$~\AA, $75$~GPa vs. measured $0.74~e$V, $5.66$~\AA, $77.2$~GPa). We also showcase its application to the electronic properties of 2-dimensional $h-$BN and $h-$SiC, again finding good agreement with experiments.