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First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3. / Janetzko, Florian; Evarestov, Robert A.; Bredow, Thomas; Jug, Karl.

In: Physica Status Solidi (B) Basic Research, Vol. 241, No. 5, 04.2004, p. 1032-1040.

Research output: Contribution to journal › Article › peer-review

Harvard

Janetzko, F, Evarestov, RA, Bredow, T & Jug, K 2004, 'First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3', Physica Status Solidi (B) Basic Research, vol. 241, no. 5, pp. 1032-1040. https://doi.org/10.1002/pssb.200301961

APA

Janetzko, F., Evarestov, R. A., Bredow, T., & Jug, K. (2004). First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3. Physica Status Solidi (B) Basic Research, 241(5), 1032-1040. https://doi.org/10.1002/pssb.200301961

Vancouver

Janetzko F, Evarestov RA, Bredow T, Jug K. First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3. Physica Status Solidi (B) Basic Research. 2004 Apr;241(5):1032-1040. https://doi.org/10.1002/pssb.200301961

Author

Janetzko, Florian ; Evarestov, Robert A. ; Bredow, Thomas ; Jug, Karl. / First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3. In: Physica Status Solidi (B) Basic Research. 2004 ; Vol. 241, No. 5. pp. 1032-1040.

BibTeX

@article{95fe0537a32d4265832a12b599d07109,
title = "First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3",
abstract = "Single neutral and positively charged oxygen vacancies (F and F + centers) in α-Al2O3 are investigated using the supercell model (SCM) at the Hartree-Fock (HF) and density functional theory (DFT) level and the cyclic cluster model (CCM) implemented in the semiempirical MSINDO method. Results of supercell and cyclic cluster calculations for the cohesive energy of the perfect Al2O3 crystal are compared with the experimental value for the heat of atomization. The defect formation energy of the unrelaxed F center is calculated with the SCM. The CCM is used to calculate the defect formation energy of the F and the F+ centers. Relaxation effects for the nearest neighbors (NN) and the next-nearest neighbors (NNN) of the F and F+ centers are investigated. The obtained values are compared to other theoretical literature data.",
author = "Florian Janetzko and Evarestov, {Robert A.} and Thomas Bredow and Karl Jug",
year = "2004",
month = apr,
doi = "10.1002/pssb.200301961",
language = "English",
volume = "241",
pages = "1032--1040",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-Blackwell",
number = "5",

}

RIS

TY - JOUR

T1 - First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3

AU - Janetzko, Florian

AU - Evarestov, Robert A.

AU - Bredow, Thomas

AU - Jug, Karl

PY - 2004/4

Y1 - 2004/4

N2 - Single neutral and positively charged oxygen vacancies (F and F + centers) in α-Al2O3 are investigated using the supercell model (SCM) at the Hartree-Fock (HF) and density functional theory (DFT) level and the cyclic cluster model (CCM) implemented in the semiempirical MSINDO method. Results of supercell and cyclic cluster calculations for the cohesive energy of the perfect Al2O3 crystal are compared with the experimental value for the heat of atomization. The defect formation energy of the unrelaxed F center is calculated with the SCM. The CCM is used to calculate the defect formation energy of the F and the F+ centers. Relaxation effects for the nearest neighbors (NN) and the next-nearest neighbors (NNN) of the F and F+ centers are investigated. The obtained values are compared to other theoretical literature data.

AB - Single neutral and positively charged oxygen vacancies (F and F + centers) in α-Al2O3 are investigated using the supercell model (SCM) at the Hartree-Fock (HF) and density functional theory (DFT) level and the cyclic cluster model (CCM) implemented in the semiempirical MSINDO method. Results of supercell and cyclic cluster calculations for the cohesive energy of the perfect Al2O3 crystal are compared with the experimental value for the heat of atomization. The defect formation energy of the unrelaxed F center is calculated with the SCM. The CCM is used to calculate the defect formation energy of the F and the F+ centers. Relaxation effects for the nearest neighbors (NN) and the next-nearest neighbors (NNN) of the F and F+ centers are investigated. The obtained values are compared to other theoretical literature data.

UR - http://www.scopus.com/inward/record.url?scp=3142680530&partnerID=8YFLogxK

U2 - 10.1002/pssb.200301961

DO - 10.1002/pssb.200301961

M3 - Article

AN - SCOPUS:3142680530

VL - 241

SP - 1032

EP - 1040

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 5

ER -

ID: 84354251