Materials Science and Engineering, Chemical and Biological Engineering, Physics and Astronomy, Ames Laboratory
Journal or Book Title
Journal of Physics: Condensed Matter
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 angstrom, 75 GPa versus measured 0.74 eV, 5.66 angstrom, 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.
IOP Publishing Ltd
Datta, Sujoy; Singh, Prashant; Chaudhuri, Chhanda B.; Jana, Debnarayan; Harbola, Manoj K.; Johnson, Duane D.; and Mookerjee, Abhijit, "Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory" (2019). Materials Science and Engineering Publications. 301.