## Systematic approach for simultaneously correcting the band-gap and $p-d$separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation

## Abstract

We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.

- Authors:

- Publication Date:

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 1206807

- Grant/Contract Number:
- AC02-05CH11231

- Resource Type:
- Publisher's Accepted Manuscript

- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics

- Additional Journal Information:
- Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 92 Journal Issue: 4; Journal ID: ISSN 1098-0121

- Publisher:
- American Physical Society

- Country of Publication:
- United States

- Language:
- English

### Citation Formats

```
Wang, Jianwei, Zhang, Yong, and Wang, Lin-Wang. Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.045211.
```

```
Wang, Jianwei, Zhang, Yong, & Wang, Lin-Wang. Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation. United States. doi:10.1103/PhysRevB.92.045211.
```

```
Wang, Jianwei, Zhang, Yong, and Wang, Lin-Wang. Fri .
"Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation". United States. doi:10.1103/PhysRevB.92.045211.
```

```
@article{osti_1206807,
```

title = {Systematic approach for simultaneously correcting the band-gap andp-dseparation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation},

author = {Wang, Jianwei and Zhang, Yong and Wang, Lin-Wang},

abstractNote = {We propose a systematic approach that can empirically correct three major errors typically found in a density functional theory (DFT) calculation within the local density approximation (LDA) simultaneously for a set of common cation binary semiconductors, such as III-V compounds, (Ga or In)X with X = N,P,As,Sb, and II-VI compounds, (Zn or Cd)X, with X = O,S,Se,Te. By correcting (1) the binary band gaps at high-symmetry points , L, X, (2) the separation of p-and d-orbital-derived valence bands, and (3) conduction band effective masses to experimental values and doing so simultaneously for common cation binaries, the resulting DFT-LDA-based quasi-first-principles method can be used to predict the electronic structure of complex materials involving multiple binaries with comparable accuracy but much less computational cost than a GW level theory. This approach provides an efficient way to evaluate the electronic structures and other material properties of complex systems, much needed for material discovery and design.},

doi = {10.1103/PhysRevB.92.045211},

journal = {Physical Review. B, Condensed Matter and Materials Physics},

number = 4,

volume = 92,

place = {United States},

year = {2015},

month = {7}

}

DOI: 10.1103/PhysRevB.92.045211

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