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.

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.

Copyright Owner

IOP Publishing Ltd

Language

en

File Format

application/pdf

Published Version

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