### Abstract

Results of first-principles calculations of the optical properties and electronic structure, determined by employing the screened-exchange LDA method to obtain accurate electronic structures as well as self-consistent eigenfunctions, are presented for some cubic semiconductors (Si, Ge, InSb, and GaAs). As implemented in the full-potential linearized augmented-plane-wave method, this approach does not require any adjustable parameters to calculate optical properties. The inadequacy of using the transverse expression of the dielectric function (involving ê-p matrix elements) is shown numerically for the optical spectra and dielectric constants even when the renormalization factor associated with the LDA eigenvalues is included. This is because the nonlocality of the Hamiltonian and the difference of the self-consistent eigenfunctions from the LDA ones are not negligible. In contrast, the optical properties evaluated using the longitudinal expression (with e^{iq-r} matrix elements) yield excellent agreement with experiment considering the neglect of lifetime, local-field, and excitonic effects.

Original language | English |
---|---|

Pages (from-to) | 7486-7492 |

Number of pages | 7 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 59 |

Issue number | 11 |

Publication status | Published - 1999 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*59*(11), 7486-7492.

**Optical properties and electronic structures of semiconductors with screened-exchange LDA.** / Asahi, R.; Mannstadt, W.; Freeman, Arthur J.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 59, no. 11, pp. 7486-7492.

}

TY - JOUR

T1 - Optical properties and electronic structures of semiconductors with screened-exchange LDA

AU - Asahi, R.

AU - Mannstadt, W.

AU - Freeman, Arthur J

PY - 1999

Y1 - 1999

N2 - Results of first-principles calculations of the optical properties and electronic structure, determined by employing the screened-exchange LDA method to obtain accurate electronic structures as well as self-consistent eigenfunctions, are presented for some cubic semiconductors (Si, Ge, InSb, and GaAs). As implemented in the full-potential linearized augmented-plane-wave method, this approach does not require any adjustable parameters to calculate optical properties. The inadequacy of using the transverse expression of the dielectric function (involving ê-p matrix elements) is shown numerically for the optical spectra and dielectric constants even when the renormalization factor associated with the LDA eigenvalues is included. This is because the nonlocality of the Hamiltonian and the difference of the self-consistent eigenfunctions from the LDA ones are not negligible. In contrast, the optical properties evaluated using the longitudinal expression (with eiq-r matrix elements) yield excellent agreement with experiment considering the neglect of lifetime, local-field, and excitonic effects.

AB - Results of first-principles calculations of the optical properties and electronic structure, determined by employing the screened-exchange LDA method to obtain accurate electronic structures as well as self-consistent eigenfunctions, are presented for some cubic semiconductors (Si, Ge, InSb, and GaAs). As implemented in the full-potential linearized augmented-plane-wave method, this approach does not require any adjustable parameters to calculate optical properties. The inadequacy of using the transverse expression of the dielectric function (involving ê-p matrix elements) is shown numerically for the optical spectra and dielectric constants even when the renormalization factor associated with the LDA eigenvalues is included. This is because the nonlocality of the Hamiltonian and the difference of the self-consistent eigenfunctions from the LDA ones are not negligible. In contrast, the optical properties evaluated using the longitudinal expression (with eiq-r matrix elements) yield excellent agreement with experiment considering the neglect of lifetime, local-field, and excitonic effects.

UR - http://www.scopus.com/inward/record.url?scp=0001271585&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001271585&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0001271585

VL - 59

SP - 7486

EP - 7492

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 11

ER -