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Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties. / Porsev, V.V.; Bandura, A.V.; Evarestov, R.A.

In: Acta Materialia, Vol. 75, 2014, p. 246-258.

Research output: Contribution to journal › Article

Harvard

Porsev, VV, Bandura, AV & Evarestov, RA 2014, 'Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties', Acta Materialia, vol. 75, pp. 246-258. https://doi.org/10.1016/j.actamat.2014.04.068

APA

Porsev, V. V., Bandura, A. V., & Evarestov, R. A. (2014). Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties. Acta Materialia, 75, 246-258. https://doi.org/10.1016/j.actamat.2014.04.068

Vancouver

Porsev VV, Bandura AV, Evarestov RA. Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties. Acta Materialia. 2014;75:246-258. https://doi.org/10.1016/j.actamat.2014.04.068

Author

Porsev, V.V. ; Bandura, A.V. ; Evarestov, R.A. / Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties. In: Acta Materialia. 2014 ; Vol. 75. pp. 246-258.

BibTeX

@article{8ca20175578148a3b93e79918a59c6ad,
title = "Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties",
abstract = "We have performed first-principles calculations of the atomic and electronic structures and stability of three (alpha, beta and gamma) layered V2O5 phases and their free layers within the same computational approach. In computations, we have used a hybrid exchange correlation functional within the density functional theory and a basis set of localized atomic orbitals. All the lattice parameters and the atomic positions have been totally optimized and the phonon frequencies at the Gamma-point of the Brillouin zone have been obtained. The calculated relative stability of considered bulk phases decreases as alpha > gamma > beta. The calculated relative stability of layers differs from that of bulk phases and decreases as beta > alpha >= gamma. The possibility of the folding of V2O5 layers into nanotubes is discussed. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.",
author = "V.V. Porsev and A.V. Bandura and R.A. Evarestov",
year = "2014",
doi = "10.1016/j.actamat.2014.04.068",
language = "English",
volume = "75",
pages = "246--258",
journal = "Acta Materialia",
issn = "1359-6454",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Hybrid Hartree-Fock-density functional theory study of V2O5 three phases: Comparison of bulk and layer stability, electron and phonon properties

AU - Porsev, V.V.

AU - Bandura, A.V.

AU - Evarestov, R.A.

PY - 2014

Y1 - 2014

N2 - We have performed first-principles calculations of the atomic and electronic structures and stability of three (alpha, beta and gamma) layered V2O5 phases and their free layers within the same computational approach. In computations, we have used a hybrid exchange correlation functional within the density functional theory and a basis set of localized atomic orbitals. All the lattice parameters and the atomic positions have been totally optimized and the phonon frequencies at the Gamma-point of the Brillouin zone have been obtained. The calculated relative stability of considered bulk phases decreases as alpha > gamma > beta. The calculated relative stability of layers differs from that of bulk phases and decreases as beta > alpha >= gamma. The possibility of the folding of V2O5 layers into nanotubes is discussed. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

AB - We have performed first-principles calculations of the atomic and electronic structures and stability of three (alpha, beta and gamma) layered V2O5 phases and their free layers within the same computational approach. In computations, we have used a hybrid exchange correlation functional within the density functional theory and a basis set of localized atomic orbitals. All the lattice parameters and the atomic positions have been totally optimized and the phonon frequencies at the Gamma-point of the Brillouin zone have been obtained. The calculated relative stability of considered bulk phases decreases as alpha > gamma > beta. The calculated relative stability of layers differs from that of bulk phases and decreases as beta > alpha >= gamma. The possibility of the folding of V2O5 layers into nanotubes is discussed. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

U2 - 10.1016/j.actamat.2014.04.068

DO - 10.1016/j.actamat.2014.04.068

M3 - Article

VL - 75

SP - 246

EP - 258

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

ER -

ID: 7019096