Migration of hole polarons in anatase and rutile TiO2 through piecewise-linear functionals

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First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

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Semiconducting polycrystalline thin films are cheap to produce and can be deposited on flexible substrates, yet high-performance electronic devices usually utilize single-crystal semiconductors, owing to their superior charge-carrier mobilities and longer ...

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