Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory
Ames Laboratory; Materials Science and Engineering; Chemical and Biological Engineering; Physics and Astronomy
Ames Laboratory, Chemical and Biological Engineering, Materials Science and Engineering, Physics and Astronomy
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 , 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.
DOE Contract Number(s)
Iowa State University Digital Repository, Ames IA (United States)