Thermal Conductivity of Rutile and Anatase TiO2 from First-Principles
نویسندگان
چکیده
منابع مشابه
Band alignment of rutile and anatase TiO2
The most widely used oxide for photocatalytic applications owing to its low cost and high activity is TiO2. The discovery of the photolysis of water on the surface of TiO2 in 19721 launched four decades of intensive research into the underlying chemical and physical processes involved2–5. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase ...
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A. H. Romero,1,2 E. K. U. Gross,2 M. J. Verstraete,3 and Olle Hellman4,5 1Department of Physics, West Virginia University, 207 White Hall, 26506, West Virginia, USA 2Max-Planck-Institute für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany 3Department of Physics and European Theoretical Spectroscopy Facility, Université de Liège, av du 6 août, 17, B-4000 Liège, Belgium 4Department of App...
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Titanium dioxide is a versatile material with ubiquitous applications, many of which are critically linked to either light absorption or transparency in the visible spectral range in addition to electrical conductivity. Doping is a well-known way to influence those properties in order to bring them into a desired range. Working towards a comprehensive understanding of the electronic and optical...
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The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The model structures of transition metal-doped TiO2 were constructed by using the 24-atom 2 × 1 × 1 supercell of anatase TiO2 with one Ti a...
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We combine first-principles calculations of forces with the direct nonequilibrium molecular dynamics method to determine the lattice thermal conductivity k of periclase (MgO) up to conditions representative of the Earth's core-mantle boundary (136 GPa, 4100 K). We predict the logarithmic density derivative a=(∂ln k/∂ln ρ)(T)=4.6±1.2 and that k=20±5 Wm(-1) K(-1) at the core-mantle boundary, whi...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2019
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.9b09299