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

• Published in: Journal of physics. Condensed matter Vol. 31; no. 49; p. 495502
• Main Authors: Datta, Sujoy, Singh, Prashant, Chaudhuri, Chhanda B, Jana, Debnarayan, Harbola, Manoj K, Johnson, Duane D, Mookerjee, Abhijit
• Format: Journal Article
• Language: English
• Published: England IOP Publishing 11.12.2019
• Subjects: band-gap; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DFT; electronic structure; semiconductor
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/ab34ad

We report results from a fast, efficient, and first-principles full-potential Nth-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 eV, 5.57 , 75 GPa versus measured 0.74 eV, 5.66 , 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.