Campus Units
Materials Science and Engineering, Chemical and Biological Engineering, Physics and Astronomy, Ames Laboratory
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
2018
Journal or Book Title
arXiv
Abstract
Implementing van Leeuwen-Baerends (vLB) correction to local density approximation (LDA) exchange functional, we report results from a fast, efficient and first-principles full-potential Nth-order muffin-tin orbital (FP-NMTO) method for self-consistent (non-relativistic) calculations of electronic and structural properties of group IV and III-V semiconductors, where the more complete and compact basis set is critical in improving the electronic and structural properties. Notably, as exemplified in Ge and GaAs, the vLB-corrected LDA within FP-NMTO results agree with experiment on the nature of the direct band-gap in GaAs and indirect (EΓ−L) band-gap in Ge that most semi-local functionals get wrong. Predicted band-gap, lattice constant, and bulk modulus are in good agreement with experiments (for example, for Ge we find 0.86 eV, 5.57\AA, 75 GPa vs. measured: 0.74 eV,5.66\AA, 77.2 GPa), and provide a fast means for accurate estimates of gaps and other properties after self-consistency. We also showcase its application to the structural and electronic properties of 2-dimensional h−BN and h−SiC, again finding good agreement with experiments.
Copyright Owner
The Authors
Copyright Date
2018
Language
en
File Format
application/pdf
Recommended Citation
Datta, Sujoy; Signh, Prashant; Chaudhuri, Chhanda B.; Jana, Debnarayan; Harbola, Manoj K.; Johnson, Duane D.; and Mookerjee, Abhijit, "Simple correction to band-gap problems in IV and III-V semiconductors: an improved, local first-principles density functional theory" (2018). 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 pre-print of the article Datta, Sujoy, Prashant Singh, Chhanda B. Chaudhuri, Debnarayan Jana, Manoj K. Harbola, Duane D. Johnson, and Abhijit Mookerjee. "An improved first-principles density functional theory for the solution of band gap problems in IV and III-V semiconductors." arXiv preprint arXiv:1807.07606 (2018). Posted with permission.