crystal a = 4.6 c = 2.95 # Rutile TiO2: atoms = crystal(['Ti', 'O'], basis=[(0, 0, 0), (0.3, 0.3, 0.0)], spacegroup=136, cellpar=[a, a, c, 90, 90, 90]) write('rutile.traj', atoms) calc = GPAW(mode=PW(800), kpts=[2, 2, 3], txt='gpaw.rutile.txt') atoms...
α-PbO2–type TiO2 (space group Pbcn, a thermodynamically predicted high-pressure polymorph of rutile) was synthesized by a number of investigators using shock and static compression experiments. Recently, in situ high-pressure and high-temperature studies employing the multi-anvil device and white-...
e., their deviation from stoichiometry is accommodated by changes in space group as opposed to point defects. We show that these phases exhibit intermediate bands with an electronic quadruple donor transitions akin to interstitial Ti defect levels in rutile TiO2. Thus, the Magnéli phases behave as...
During the electrochemical Li intercalation in rutile, only a thin surface layer of some few nm thickness was changed by the lithiation. The structure of this layer seems to have a similar structure compared to the Li titanate Li0.6TiO2 (space group imma). The anatase layer could be fully ...
The average values of Vfb were determined from the Gaussian fits of histograms of the flatband potential distribution compiled from literature (see Fig. 4 and ref. [16] for details) TiO2 anatase TiO2 rutile SnO2 cassiterite ZnO wurtzite Crystallographic space group Dielectric constant, εr Band...
et al. Raman spectra of titanium dioxide (anatase, rutile) with identified oxygen isotopes (16, 17, 18). Phys. Chem. Chem. Phys. 14, 14567–14572 (2012). 42. Thalluri, S. R. M., Suarez, C. M., Virga, A., Russo, N. & Saracco, G. Insights from crystal size and band gap...
Photocatalytic water splitting activities over all the as-prepared N-doped TiO2samples at 270 °C under visible-light irradiation (red: P25; blue: anatase; yellow: rutile). Error bars indicate the standard deviation. Full size image
era1difierentforms:therutilefspacegroupP42/mn), anatase(I4/amd),brookite(Pbca),columbite(Pbcn), baddeleyite(P21/c),andcotunnitefPnma)structures. ThephasetransitionsofTiO。underpressureareof particularinterestinEarthscience,asthesephasesare anaccessibleanalogofmineralsintheEarth’smantle. ...
Photocatalytic water splitting activities over all the as-prepared N-doped TiO2samples at 270 °C under visible-light irradiation (red: P25; blue: anatase; yellow: rutile). Error bars indicate the standard deviation. Full size image
The density of rutile is 4240 kg/m3, band gap – 3 eV (indirect), refractive index – 2.94 and dielectric constant ~80. Anatase has tetragonal lattice with space group I41/amd [11]. The density of anatase is 3830 kg/m3, band gap – 3.2 eV (indirect), refractive index – 2.57 and...