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

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2019-09-11
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Datta, Sujoy
Singh, Prashant
Chaudhuri, Chhanda
Jana, Debnarayan
Harbola, Manoj
Johnson, Duane
Mookerjee, Abhijit
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Johnson, Duane
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Ames National LaboratoryPhysics and AstronomyMaterials Science and EngineeringChemical and Biological Engineering
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.

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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.

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Tue Jan 01 00:00:00 UTC 2019
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