### Abstract

We use the self-consistent linear-muffin-tin-orbital method in the atomic-sphere approximation for the calculation of the electronic structure, total energies, and hyperfine fields for isolated Al point defects and for trigonal Al defect pairs in silicon. Many-body effects are treated in the local-density approximation of density-functional theory and the band gap appropriate for Si is obtained using the scissors-operator technique. We find that the substitutional AlSi point defect is thermodynamically stable while the (AlSi-AlSi) pairs, the interstitial Ali point defects, the (Ali-AlSi) pairs, and the (Ali-Ali) pairs are metastable. We calculate the hyperfine-interaction (HFI) matrix elements, the contact term, as well as the full dipolar tensor for the Al nuclei and for the first ligand shells. We discuss results obtained for several trigonal (Ali-AlSi) pairs which differ with respect to the distance between the two Al atoms. No pair was found that has the large hyperfine-interaction matrix element with the AlSi nucleus, which is the characteristic of Si-G20. We have, therefore, calculated different clusters where in addition to the trigonal (Ali-AlSi) pair another AlSi or CSi constituent was built-in, thus preserving the trigonal symmetry. The search was unsuccessful, however.

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

Pages (from-to) | 9032-9041 |

Number of pages | 10 |

Journal | Physical Review B |

Volume | 45 |

Issue number | 16 |

DOIs | |

Publication status | Published - 1992 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B*,

*45*(16), 9032-9041. https://doi.org/10.1103/PhysRevB.45.9032

**Electronic structure of isolated aluminum point defects and associated trigonal pairs and clusters in Si.** / Overhof, H.; Weihrich, H.; Corradi, G.

Research output: Contribution to journal › Article

*Physical Review B*, vol. 45, no. 16, pp. 9032-9041. https://doi.org/10.1103/PhysRevB.45.9032

}

TY - JOUR

T1 - Electronic structure of isolated aluminum point defects and associated trigonal pairs and clusters in Si

AU - Overhof, H.

AU - Weihrich, H.

AU - Corradi, G.

PY - 1992

Y1 - 1992

N2 - We use the self-consistent linear-muffin-tin-orbital method in the atomic-sphere approximation for the calculation of the electronic structure, total energies, and hyperfine fields for isolated Al point defects and for trigonal Al defect pairs in silicon. Many-body effects are treated in the local-density approximation of density-functional theory and the band gap appropriate for Si is obtained using the scissors-operator technique. We find that the substitutional AlSi point defect is thermodynamically stable while the (AlSi-AlSi) pairs, the interstitial Ali point defects, the (Ali-AlSi) pairs, and the (Ali-Ali) pairs are metastable. We calculate the hyperfine-interaction (HFI) matrix elements, the contact term, as well as the full dipolar tensor for the Al nuclei and for the first ligand shells. We discuss results obtained for several trigonal (Ali-AlSi) pairs which differ with respect to the distance between the two Al atoms. No pair was found that has the large hyperfine-interaction matrix element with the AlSi nucleus, which is the characteristic of Si-G20. We have, therefore, calculated different clusters where in addition to the trigonal (Ali-AlSi) pair another AlSi or CSi constituent was built-in, thus preserving the trigonal symmetry. The search was unsuccessful, however.

AB - We use the self-consistent linear-muffin-tin-orbital method in the atomic-sphere approximation for the calculation of the electronic structure, total energies, and hyperfine fields for isolated Al point defects and for trigonal Al defect pairs in silicon. Many-body effects are treated in the local-density approximation of density-functional theory and the band gap appropriate for Si is obtained using the scissors-operator technique. We find that the substitutional AlSi point defect is thermodynamically stable while the (AlSi-AlSi) pairs, the interstitial Ali point defects, the (Ali-AlSi) pairs, and the (Ali-Ali) pairs are metastable. We calculate the hyperfine-interaction (HFI) matrix elements, the contact term, as well as the full dipolar tensor for the Al nuclei and for the first ligand shells. We discuss results obtained for several trigonal (Ali-AlSi) pairs which differ with respect to the distance between the two Al atoms. No pair was found that has the large hyperfine-interaction matrix element with the AlSi nucleus, which is the characteristic of Si-G20. We have, therefore, calculated different clusters where in addition to the trigonal (Ali-AlSi) pair another AlSi or CSi constituent was built-in, thus preserving the trigonal symmetry. The search was unsuccessful, however.

UR - http://www.scopus.com/inward/record.url?scp=0039849719&partnerID=8YFLogxK

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U2 - 10.1103/PhysRevB.45.9032

DO - 10.1103/PhysRevB.45.9032

M3 - Article

AN - SCOPUS:0039849719

VL - 45

SP - 9032

EP - 9041

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 16

ER -