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Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials : Ab initio calculations. / Evarestov, Robert A.; Platonenko, Alexander; Zhukovskii, Yuri F.

In: Computational Materials Science, Vol. 150, 07.2018, p. 517-523.

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

Harvard

Evarestov, RA, Platonenko, A & Zhukovskii, YF 2018, 'Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations', Computational Materials Science, vol. 150, pp. 517-523. https://doi.org/10.1016/j.commatsci.2018.04.007

APA

Evarestov, R. A., Platonenko, A., & Zhukovskii, Y. F. (2018). Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations. Computational Materials Science, 150, 517-523. https://doi.org/10.1016/j.commatsci.2018.04.007

Vancouver

Evarestov RA, Platonenko A, Zhukovskii YF. Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations. Computational Materials Science. 2018 Jul;150:517-523. https://doi.org/10.1016/j.commatsci.2018.04.007

Author

Evarestov, Robert A. ; Platonenko, Alexander ; Zhukovskii, Yuri F. / Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials : Ab initio calculations. In: Computational Materials Science. 2018 ; Vol. 150. pp. 517-523.

BibTeX

@article{11492e353ee94e8598bc99d01177dece,
title = "Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations",
abstract = "In this study we simulate structural, electronic and phonon properties of MgAl2O4 spinel containing a single neutral oxygen interstitial (Oi) per crystalline L4 and L8 supercells, e.g., its dumbbell formed with one of the nearest regular oxygen atoms of the lattice (Oi-Oreg). Due to the splitting of the Wyckoff positions in supercell models of a perfect crystal, five possible Oi positions with different site symmetry have been identified and studied (C1, Cs, C3 v D2 d and Td). First principles hybrid HSE06 DFT functional calculations on perfect and defective spinel structures have been accompanied by geometry optimization. The calculated properties of spinel crystal (lattice constants, bulk modulus, band gap as well as frequencies of infrared- and Raman-active vibrational modes) are in a good qualitative agreement with the corresponding experimental data. The formation energy of Oi is found to be minimal for the interstitial site of the lowest symmetry (C1). The results obtained are important, in particular, for understanding the radiation and chemical stability as well as other key properties of MgAl2O4 spinel-type oxide crystals.",
keywords = "First principles calculations, MgAlOspinel, Single neutral oxygen interstitial, Site symmetry",
author = "Evarestov, {Robert A.} and Alexander Platonenko and Zhukovskii, {Yuri F.}",
year = "2018",
month = jul,
doi = "10.1016/j.commatsci.2018.04.007",
language = "English",
volume = "150",
pages = "517--523",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials

T2 - Ab initio calculations

AU - Evarestov, Robert A.

AU - Platonenko, Alexander

AU - Zhukovskii, Yuri F.

PY - 2018/7

Y1 - 2018/7

N2 - In this study we simulate structural, electronic and phonon properties of MgAl2O4 spinel containing a single neutral oxygen interstitial (Oi) per crystalline L4 and L8 supercells, e.g., its dumbbell formed with one of the nearest regular oxygen atoms of the lattice (Oi-Oreg). Due to the splitting of the Wyckoff positions in supercell models of a perfect crystal, five possible Oi positions with different site symmetry have been identified and studied (C1, Cs, C3 v D2 d and Td). First principles hybrid HSE06 DFT functional calculations on perfect and defective spinel structures have been accompanied by geometry optimization. The calculated properties of spinel crystal (lattice constants, bulk modulus, band gap as well as frequencies of infrared- and Raman-active vibrational modes) are in a good qualitative agreement with the corresponding experimental data. The formation energy of Oi is found to be minimal for the interstitial site of the lowest symmetry (C1). The results obtained are important, in particular, for understanding the radiation and chemical stability as well as other key properties of MgAl2O4 spinel-type oxide crystals.

AB - In this study we simulate structural, electronic and phonon properties of MgAl2O4 spinel containing a single neutral oxygen interstitial (Oi) per crystalline L4 and L8 supercells, e.g., its dumbbell formed with one of the nearest regular oxygen atoms of the lattice (Oi-Oreg). Due to the splitting of the Wyckoff positions in supercell models of a perfect crystal, five possible Oi positions with different site symmetry have been identified and studied (C1, Cs, C3 v D2 d and Td). First principles hybrid HSE06 DFT functional calculations on perfect and defective spinel structures have been accompanied by geometry optimization. The calculated properties of spinel crystal (lattice constants, bulk modulus, band gap as well as frequencies of infrared- and Raman-active vibrational modes) are in a good qualitative agreement with the corresponding experimental data. The formation energy of Oi is found to be minimal for the interstitial site of the lowest symmetry (C1). The results obtained are important, in particular, for understanding the radiation and chemical stability as well as other key properties of MgAl2O4 spinel-type oxide crystals.

KW - First principles calculations

KW - MgAlOspinel

KW - Single neutral oxygen interstitial

KW - Site symmetry

UR - http://www.scopus.com/inward/record.url?scp=85046169973&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2018.04.007

DO - 10.1016/j.commatsci.2018.04.007

M3 - Article

AN - SCOPUS:85046169973

VL - 150

SP - 517

EP - 523

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -

ID: 49855946