113 citations · 129 across the 5 of their papers we have counts for
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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…
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…
Proton strings and rings in atypical nucleation of ferroelectricity in ice
Jorge Lasave, Sergio Koval, Alessandro Laio +1
Ordinary ice has a proton-disordered phase which is kinetically metastable, unable to reach, spontaneously, the ferroelectric (FE) ground state at low temperature where a residual…
First-principles study of ferroelectricity and isotope effects in H-bonded KDP crystals
S. Koval, J. Kohanoff, J. A. Lasave +2
By means of extensive first-principles calculations we studied the ferroelectric phase transition and the associated isotope effect in KH2PO4 (KDP)