A simplified first-principles formalism incorporating anharmonic phonon effects predicts frequency-dependent refractive indices of MgO and rutile TiO2 in good agreement with experiment.
Tong , author X
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cond-mat.mtrl-sci 2years
2026 2verdicts
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Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.
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A first-principles approach for predicting infrared optical properties of solids
A simplified first-principles formalism incorporating anharmonic phonon effects predicts frequency-dependent refractive indices of MgO and rutile TiO2 in good agreement with experiment.
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Dynamic charges effect on infrared dielectric response of polar materials
Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.