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Open AccessUnravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity
Understanding the lattice dynamics and heat transport physics in the lead-free halide double perovskites remains an outstanding challenge due to their lattice dynamical instability and strong anharmonicity. In...
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Open AccessUnlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach
Although first principles based anharmonic lattice dynamics is one of the most common methods to obtain phonon properties, such method is impractical for high-throughput search of target thermal materials. We ...
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Article
Open AccessMillion-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table
Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the nu...
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Article
Open AccessGeneral invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials
The long-wavelength behavior of vibrational modes plays a central role in carrier transport, phonon-assisted optical properties, superconductivity, and thermomechanical and thermoelectric properties of materia...
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Article
Open AccessAnti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3
The Jahn-Teller (JT) effect involves the ions M with a degenerate electronic state distorting the corner-sharing MO6 octahedra to lift the degeneracy, inducing strong coupling of electrons to lattice, and mediati...
