In CaSnF6, rigid unit modes of corner-sharing octahedra cause negative thermal expansion, four-phonon anharmonicity suppresses lattice thermal conductivity, and non-equilibrium MD reveals a non-monotonic anomaly in kappa_L near the first-order phase transition as direct evidence of lattice re-arrang
Negative thermal expansion: Mechanisms and materials
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Coupling of phase transition, anharmonicity, and thermal transport in CaSnF$_6$
In CaSnF6, rigid unit modes of corner-sharing octahedra cause negative thermal expansion, four-phonon anharmonicity suppresses lattice thermal conductivity, and non-equilibrium MD reveals a non-monotonic anomaly in kappa_L near the first-order phase transition as direct evidence of lattice re-arrang