Lattice softness and ionic geometric frustration are linked through a renormalized free-energy landscape that reduces barriers and promotes collective diffusion, shown via derivation and simulations on LLZO and AgCrSe2.
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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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Lattice-mediated Geometric Frustration Drives Fast Ionic Transport
Lattice softness and ionic geometric frustration are linked through a renormalized free-energy landscape that reduces barriers and promotes collective diffusion, shown via derivation and simulations on LLZO and AgCrSe2.
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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.