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• W2078116564 abstract "We have systematically investigated structural, electronic and magnetic properties of very thin ${text{TiO}}_{x}$ $(x=1,2)$ nanowires as well as bulklike (110) rutile nanowires by using the first-principles plane-wave pseudopotential calculations based on density functional theory. A large number of different possible structures have been searched via total-energy calculations in order to find the ground-state structures of these nanowires. Three-dimensional structures are more energetically stable than planar ones for both of the stoichiometries (i.e., $x=1,2$). The stability of ${text{TiO}}_{x}$ nanowires is enhanced with its increasing radius as a result of reaching sufficient coordination number of Ti and O atoms. All stoichiometric ${text{TiO}}_{2}$ nanowires studied exhibit semiconducting behavior and have nonmagnetic ground state. There is a correlation between binding energy $({E}_{b})$ and energy band gap $({E}_{g})$ of ${text{TiO}}_{2}$ nanowires. In general, ${E}_{b}$ increases with increasing ${E}_{g}$. In TiO nanowires, both metallic and semiconductor nanowires result. In this case, in addition to paramagnetic TiO nanowires, there are also ferromagnetic ones. We have also studied the structural and electronic properties of bulklike rutile (110) nanowires. There is a crossover in terms of energetics, and bulklike nanowires are more stable than the thin nanowires for larger radius wires after a critical diameter. These (110) rutile nanowires are all semiconductors." @default.
• W2078116564 created "2016-06-24" @default.
• W2078116564 creator A5017637028 @default.
• W2078116564 creator A5077115049 @default.
• W2078116564 date "2009-09-24" @default.
• W2078116564 modified "2023-10-02" @default.
• W2078116564 title "First-principles study of thin<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>and bulklike rutile nanowires" @default.
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• W2078116564 doi "https://doi.org/10.1103/physrevb.80.125424" @default.
• W2078116564 hasPublicationYear "2009" @default.
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