Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH${}_2$PO${}_4$

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…