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.

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.

Copyright Owner

The Authors

Language

en

File Format

application/pdf

Published Version

Share

COinS