Extreme anharmonicity and thermal contraction of one-dimensional wires
Published in Nano Letters, 2025
Using the stochastic self-consistent harmonic approximation together with first-principles and machine-learning potentials, we show how extreme anharmonicity governs the vibrational properties and the negative thermal expansion of one-dimensional atomic wires.
Recommended citation: C. Cignarella, L. Bastonero, L. Monacelli, and N. Marzari, Extreme anharmonicity and thermal contraction of one-dimensional wires, Nano Lett. 25, 44 (2025).
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