# Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

## Abstract

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride ($${\rm Si}_{3}$$ $${\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\rm Si}_{3}$$ $${\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.

- Authors:

- Ames Lab. and Iowa State Univ., Ames, IA (United States)
- Indian Institute of Technology, Kanpur (India)

- Publication Date:

- Research Org.:
- Ames Laboratory (AMES), Ames, IA (United States)

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 1399486

- Alternate Identifier(s):
- OSTI ID: 1399558

- Report Number(s):
- [IS-J-9448]

[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: 29; Journal Issue: 42]; Journal ID: ISSN 0953-8984

- Publisher:
- IOP Publishing

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; wide-band semiconductors; Van-Leeuwen Barends correction; self-interaction correction

### Citation Formats

```
Singh, Prashant, Harbola, Manoj K., and Johnson, Duane D. Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors. United States: N. p., 2017.
Web. doi:10.1088/1361-648X/aa837b.
```

```
Singh, Prashant, Harbola, Manoj K., & Johnson, Duane D. Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors. United States. doi:10.1088/1361-648X/aa837b.
```

```
Singh, Prashant, Harbola, Manoj K., and Johnson, Duane D. Fri .
"Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors". United States. doi:10.1088/1361-648X/aa837b. https://www.osti.gov/servlets/purl/1399486.
```

```
@article{osti_1399486,
```

title = {Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors},

author = {Singh, Prashant and Harbola, Manoj K. and Johnson, Duane D.},

abstractNote = {Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (${\rm Si}_{3}$ ${\rm N}_{4}$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of ${\rm Si}_{3}$ ${\rm N}_{4}$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.},

doi = {10.1088/1361-648X/aa837b},

journal = {Journal of Physics. Condensed Matter},

number = [42],

volume = [29],

place = {United States},

year = {2017},

month = {9}

}

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