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cond-mat.mtrl-sci2023
Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling
Lorenzo Gigli, Alexander Goscinski, Michele Ceriotti +1
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). Howev…
cond-mat.mtrl-sci2016★ 109 cited
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite
Gabriele C. Sosso, Tianshu Li, Davide Donadio +2
Most ice in nature forms thanks to impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these…