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• W2014673452 abstract "We have studied the lattice dynamics of crystalline ${text{TiO}}_{2}$ using density-functional perturbation theory and the local-density approximation in a plane-wave pseudopotential formalism at equilibrium and uniaxially strained geometries. We present well-converged calculations of the dispersion curves, which sample a more complete volume of the Brillouin zone than in previous studies. We find an anomalously soft TA mode in a region of reciprocal-space previously unexplored either by any previous calculation or experiment. This is quite separate from the ${text{A}}_{2text{u}}$ mode which becomes soft at the $mathbf{ensuremath{Gamma}}$ point and is responsible for the incipient ferroelectric behavior. The harmonic frequency of the soft TA mode around $q=(frac{1}{2},frac{1}{2},frac{1}{4})$ decreases to zero under an isotropic expansion with a strain slightly above 0.5% and we suggest that it may be possible to observe anomalous diffuse inelastic scattering corresponding to a dynamical instability using neutron scattering. In addition to the softening under isotropic strain, the frequency of this mode goes to zero under uniaxial strain along the [110] direction in both compression and expansion (at close to $ensuremath{-}0.5mathrm{%}$ and $+1.0mathrm{%}$, respectively), which offers new possibilities for experimental tests of softening under compressional strain. We further suggest that the soft TA mode may help explain the anomalously long-ranged convergence observed in previous calculations on slab models of the ${text{TiO}}_{2}$ (110) surface by providing a mechanism for small changes in bonding at the surface to propagate deep into the bulk. The behavior of other modes under strain was also studied. The ferroelectric ${text{A}}_{2text{u}}$ mode frequency is nearly independent of [110] strain, which contrasts with the behavior in response to [001] strain reported in the literature of a strong dependence. However, the frequency of the Raman-active ${text{B}}_{2text{g}}$ mode does decrease to zero frequency under 1.3% strain, which should be observable using Raman spectroscopy." @default.
• W2014673452 created "2016-06-24" @default.
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• W2014673452 date "2010-04-21" @default.
• W2014673452 modified "2023-10-12" @default.
• W2014673452 title "Soft modes in strained and unstrained rutile<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:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>" @default.
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• W2014673452 doi "https://doi.org/10.1103/physrevb.81.134303" @default.
• W2014673452 hasPublicationYear "2010" @default.
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