152 citations · 328 across the 9 of their papers we have counts for
9 papers
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…
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…
Raman phonon spectrum of the Dzyaloshinskii-Moriya helimagnet Ba2CuGe2O7
F. Capitani, S. Koval, R. Fittipaldi +9
The Raman spectrum of Ba2CuGe2O7, a tetragonal insulator which develops Dzyaloshinsky- Moriya helical magnetism below TN = 3.2 K, has been detected at temperatures varying from 300…
Infrared phonon spectrum of the tetragonal helimagnet BaCuGeO
A. Nucara, W. S. Mohamed, L. Baldassarre +6
The lattice dynamics of BaCuGeO, a compound which develops Dzyaloshinsky-Moriya (DM) helical magnetism below = 3.2 K, has been studied by measuring the infrared r…
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)
Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals
S. Koval, J. Kohanoff, R. L. Migoni +1
Based on an accurate first principles description of the energetics in H-bonded KDP, we conduct a first study of nuclear quantum effects and of the changes brought about by deutera…