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cond-mat.mtrl-sci2023★ 1 cited
Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KHPO
R. E. Menchón, F. Torresi, J. Lasave +1
We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM is comprehe…
cond-mat.mtrl-sci2023★ 2 cited
Path integral Monte Carlo simulations of the geometrical effects in KDP crystals
F. Torresi, J. Lasave, S. Koval
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studi…