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Probing precise interatomic potentials by nonadiabatic nonlinear phonons
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DOI：10.1016/j.mtphys.2022.100790.png)
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Abstract
En 中文
Accurately probing the interatomic potential (IP) in crystals is essential for understanding the dynamic mechanisms in phase transitions and chemical reactions. Here, by interrogating laser-induced coherent phonon dynamics, we propose a new kind of optical microscopy for determining effective interatomic potentials beyond the harmonic and adiabatic approximation. This technique is tested against available experimental and first-principles data, by which the interatomic potential of graphene and a few other materials are successfully reconstructed in a large configuration space and beyond the ground state. A significant nonadiabatic effect emerges in nonlinear phonon dynamics and the IP reconstruction, which corrects the anharmonic part of IP much stronger (up to 50%) than the harmonic part. The nonadiabaticity-modulated potentials can lead to-10% correction on thermal expansion coefficients and-0.3 eV on phase transition barriers. This work offers a new strategy for probing complex interactions in quantum materials and exemplifies the universality of nonadiabaticity, which deserves a full consideration for precisely determining physical properties of quantum many-body systems.
Keywords:
ANHARMONIC LATTICE-DYNAMICS
TRANSITION
RADIATION
SOLIDS
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