2 papers
cond-mat.mtrl-sci2025★ 2 cited
Ab Initio bulk free energy surface of proper ferroelectrics
Pinchen Xie, Yixiao Chen, Xinyu Xu +3
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density…
cond-mat.stat-mech2024
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations
Pablo M. Piaggi, Roberto Car
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this…