72 citations · 91 across the 8 of their papers we have counts for
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cond-mat.mtrl-sci2024★ 12 cited
Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
Pinchen Xie, Yixiao Chen, Weinan E +1
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energ…
physics.comp-ph2024★ 3 cited
Deuteration removes quantum dipolar defects from KDP crystals
Bingjia Yang, Pinchen Xie, Roberto Car
The structural, dielectric, and thermodynamic properties of the hydrogen-bonded ferroelectric crystal potassium dihydrogen phosphate (), KDP for short, differ si…
cond-mat.other2024
Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice
Marco Cherubini, Lorenzo Monacelli, Bingjia Yang +3
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the…