Research output: Contribution to journal › Article › peer-review
Energetic stability and photocatalytic activity of SrTiO3 nanowires: Ab initio simulations. / Bandura, A.V.; Evarestov, R.A.; Zhukovskii, Y.F.
In: RSC Advances, Vol. 5, No. 31, 2015, p. 24115-24125.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Energetic stability and photocatalytic activity of SrTiO3 nanowires: Ab initio simulations
AU - Bandura, A.V.
AU - Evarestov, R.A.
AU - Zhukovskii, Y.F.
PY - 2015
Y1 - 2015
N2 - © The Royal Society of Chemistry 2015. First principles periodic calculations based on the density functional theory within the localized atomic orbital approach (DFT-LCAO) using the hybrid exchange-correlation potential PBE0 have been performed in order to simulate the structural and electronic properties of both stoichiometric and non-stoichiometric [001]-oriented four-faceted SrTiO3 (STO) nanowires (NW) of cubic structure. Their diameters have been varied from 0.3 up to 2.4 nm with a corresponding consequent change of NW cross-section from 2 × 2 to 5 × 5 extension of the lattice constant in bulk. Energetic stability of STO NW (both stoichiometric and non-stoichiometric) has been found to increase with the decrease of their formation energies together with the increase of NW diameter. The electronic structure calculations have shown that the width of the band gap changes in STO NWs of different structural types as compared to that in bulk being consequently reduced with the growth of NW diameter although th
AB - © The Royal Society of Chemistry 2015. First principles periodic calculations based on the density functional theory within the localized atomic orbital approach (DFT-LCAO) using the hybrid exchange-correlation potential PBE0 have been performed in order to simulate the structural and electronic properties of both stoichiometric and non-stoichiometric [001]-oriented four-faceted SrTiO3 (STO) nanowires (NW) of cubic structure. Their diameters have been varied from 0.3 up to 2.4 nm with a corresponding consequent change of NW cross-section from 2 × 2 to 5 × 5 extension of the lattice constant in bulk. Energetic stability of STO NW (both stoichiometric and non-stoichiometric) has been found to increase with the decrease of their formation energies together with the increase of NW diameter. The electronic structure calculations have shown that the width of the band gap changes in STO NWs of different structural types as compared to that in bulk being consequently reduced with the growth of NW diameter although th
U2 - 10.1039/c5ra00306g
DO - 10.1039/c5ra00306g
M3 - Article
VL - 5
SP - 24115
EP - 24125
JO - RSC Advances
JF - RSC Advances
SN - 2046-2069
IS - 31
ER -
ID: 3940537