Lattice Dynamics of Rutile

Traylor, J. G.; Smith, Harry; Nicklow, R. M.; Wilkinson, M. K.

doi:10.1103/physrevb.3.3457

Cited by 347 publications

(211 citation statements)

References 32 publications

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“…The rutile structure SnO 2 belongs to the space group P4 2 /mnm, [48][49][50] with Sn and O atoms in 2a and 4f positions, respectively. Figure 3 shows the Raman spectrum of the SnO 2 nanorods in the wave-number range 300-850 cm −1…”

Section: Resultsmentioning

confidence: 99%

Microwave-assisted synthesis of SnO2 nanorods for oxygen gas sensing at room temperature

Azam¹,

Habib²,

Salah³

2013

IJN

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Section: Resultsmentioning

confidence: 99%

Microwave-assisted synthesis of SnO2 nanorods for oxygen gas sensing at room temperature

Azam¹,

Habib²,

Salah³

2013

IJN

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“…The low-frequency optic modes of TiO 2 rutile (A 2u , E u , B 1u , B 1g ͒ are much softer than in comparable structures such as SiO 2 rutile ͑stishovite͒. For instance, the frequencies of the modes that involve atomic displacements solely along the c direction ͑A 2u and B 1u ͒ are 167-173 and 113 cm Ϫ1 in TiO 2 rutile, 25,26 which may be compared to 650 ͑Ref. 27͒ and 383.6 cm Ϫ1 ͑theoretical value 28 ͒ in stishovite.…”

Section: Lattice Deformations and Soft Vibrational Modesmentioning

confidence: 99%

Density-functional simulations of lithium intercalation in rutile

2002

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Density-functional simulations of lithium intercalation into rutile structured titanium dioxide are presented. Full relaxation of structures for a wide range of insertion concentrations is used to identify the thermodynamically most stable configurations and Li-ion site preferences. The host lattice is found to undergo large deformations upon Li insertion, which can be related to the excitation of soft vibrational modes. The dominant screening interaction is found to be due to these elastic distortions of the lattice rather than to dielectric screening. This leads to highly anisotropic and concentration-dependent effective Li-Li interactions, which are not easily amenable to empirical parametrization. The anisotropic volume expansion is found to be largely due to the increase in the radii of reduced Ti ions as they accommodate charge donated to the lattice. The computed open circuit voltage ͑OCV͒ reproduces the characteristic features of experimental discharge curves at elevated temperature. The computed Li-ion energy surfaces reveal highly anisotropic diffusion. A model of Li intercalation is proposed, which takes account of both the thermodynamic and kinetic properties computed here. This model is used to resolve apparent contradictions in the current interpretation of the measured OCV and its dependence on temperature. Predicted changes in the electronic structure and their relationship to the interaction between structural, charge, and spin degrees of freedom are discussed in detail.

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“…Using the values in Table I together with ⑀ ϱ ϳ 6.84 for rutile 18 and ⑀ ϱ ϳ 5 for the TiO 2 thin film from our modeling, we obtain ⑀ 1 ͑0͒ϳ103 for the crystal and ⑀ 1 ͑0͒ϳ37 for the TiO 2 film from Eq. ͑2͒.…”

Section: ͑2͒mentioning

confidence: 99%

An infrared probe of tunable dielectrics in metal-oxide-semiconductor structures

Wang

Mikolaitis

et al. 2005

Applied Physics Letters

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A composite metal-polymer electrode is designed to investigate electric-field-induced changes of the dielectric function of gate insulators in metal-oxide-semiconductor structures using infrared spectroscopy. We studied structures based on TiO2 dielectric insulator on doped silicon, a combination commonly used in field-effect transistors. It is shown that the voltage-induced changes of the dielectric constant in TiO2 originate from a modification of the lattice vibration modes of this compound.

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Lattice Dynamics of Rutile

Cited by 347 publications

References 32 publications

Microwave-assisted synthesis of SnO2 nanorods for oxygen gas sensing at room temperature

Microwave-assisted synthesis of SnO2 nanorods for oxygen gas sensing at room temperature

Density-functional simulations of lithium intercalation in rutile

An infrared probe of tunable dielectrics in metal-oxide-semiconductor structures

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