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arXiv · 1807.07606

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

Sujoy Datta·Prashant Singh·Chhanda B. Chaudhuri·Debnarayan Jana·Manoj K. Harbola·Duane D. Johnson·Abhijit Mookerjee
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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.

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Sujoy Datta, Prashant Singh, Chhanda B. Chaudhuri, Debnarayan Jana, Manoj K. Harbola, Duane D. Johnson, Abhijit Mookerjee. 2018-07-19. Simple correction to bandgap in IV and III-V semiconductors: an improved first-principles local density functional theory. https://doi.org/10.1088/1361-648x/ab34ad

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