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Thermal Conductivity of Rutile and Anatase TiO2 from First-Principles

AuthorsTorres, Pol; Rurali, Riccardo
Issue Date26-Dec-2019
AbstractWe compute the thermal conductivity of the most common polymorphs of titanium dioxide (TiO2), rutile and anatase, using a first-principles approach and solving the phonon Boltzmann transport equation beyond the relaxation time approximation. We find that both polytypes are anisotropic, as expected from their crystal structure; however, while κxx = κyy < κzz for rutile, the opposite holds for anatase. The modal decomposition of the thermal conductivity provides insight in this inversion in the anisotropy of the two polytypes.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpcc.9b09299
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