Title

Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory

Publication Date

9-11-2019

Department

Ames Laboratory; Materials Science and Engineering; Chemical and Biological Engineering; Physics and Astronomy

Campus Units

Ames Laboratory, Chemical and Biological Engineering, Materials Science and Engineering, Physics and Astronomy

OSTI ID+

1564089

Report Number

IS-J 9981

DOI

10.1088/1361-648X/ab34ad

Journal Title

Journal of Physics: Condensed Matter

Volume Number

31

First Page

495502

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 , 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)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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