Campus Units
Materials Science and Engineering, Chemical and Biological Engineering, Physics and Astronomy, Ames Laboratory
Document Type
Article
Publication Version
Accepted Manuscript
Publication Date
9-11-2019
Journal or Book Title
Journal of Physics: Condensed Matter
Volume
31
Issue
49
First Page
495502
DOI
10.1088/1361-648X/ab34ad
Abstract
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.
Copyright Owner
IOP Publishing Ltd
Copyright Date
2019
Language
en
File Format
application/pdf
Recommended Citation
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.
https://lib.dr.iastate.edu/mse_pubs/301
Included in
Electronic Devices and Semiconductor Manufacturing Commons, Semiconductor and Optical Materials Commons
Comments
This is a peer-reviewed, un-copyedited version of an article accepted for publication/published in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at 10.1088/1361-648X/ab34ad. Posted with permission.