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

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. Here, 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 Å, 75 GPa versus measured 0.74 eV, 5.66 Å, 77.2 GPa). Here, we also showcase its application to the electronic properties of 2-dimensional h-BN and h-SiC, again finding good agreement with experiments.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [4];  [5]; ORCiD logo [2];  [6]
  1. Univ. of Calcutta, Kolkata (India); Lady Brabourne College, Kolkata (India)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Lady Brabourne College, Kolkata (India)
  4. Univ. of Calcutta, Kolkata (India)
  5. Indian Inst. of Technology, Kanpur (India)
  6. Lady Brabourne College, Kolkata (India); S. N. Bose National Centre for Basic Sciences, Kolkata (India)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1564089
Report Number(s):
IS-J-9981
Journal ID: ISSN 0953-8984
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 31; Journal Issue: 49; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DFT; semiconductor; band-gap; electronic structure

Citation Formats

Datta, Sujoy, Singh, Prashant, Chaudhuri, Chhanda B., Jana, Debnarayan, Harbola, Manoj K., Johnson, Duane D., and Mookerjee, Abhijit. Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory. United States: N. p., 2019. Web. doi:10.1088/1361-648X/ab34ad.
Datta, Sujoy, Singh, Prashant, Chaudhuri, Chhanda B., Jana, Debnarayan, Harbola, Manoj K., Johnson, Duane D., & Mookerjee, Abhijit. Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory. United States. doi:10.1088/1361-648X/ab34ad.
Datta, Sujoy, Singh, Prashant, Chaudhuri, Chhanda B., Jana, Debnarayan, Harbola, Manoj K., Johnson, Duane D., and Mookerjee, Abhijit. Wed . "Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory". United States. doi:10.1088/1361-648X/ab34ad.
@article{osti_1564089,
title = {Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory},
author = {Datta, Sujoy and Singh, Prashant and Chaudhuri, Chhanda B. and Jana, Debnarayan and Harbola, Manoj K. and Johnson, Duane D. and Mookerjee, Abhijit},
abstractNote = {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. Here, 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 Å, 75 GPa versus measured 0.74 eV, 5.66 Å, 77.2 GPa). Here, we also showcase its application to the electronic properties of 2-dimensional h-BN and h-SiC, again finding good agreement with experiments.},
doi = {10.1088/1361-648X/ab34ad},
journal = {Journal of Physics. Condensed Matter},
number = 49,
volume = 31,
place = {United States},
year = {2019},
month = {9}
}

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