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Article overview
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Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH$_2$PO$_4$ | R. E. Menchón
; F. Torresi
; J. Lasave
; S. Koval
; | Date: |
4 Jan 2023 | Abstract: | 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 comprehensively tested by comparing results of
structural, vibrational and ferroelectric properties with AI and experimental
data. The relaxed structural parameters are in very good agreement with the AI
results and the available experimental data. The $Gamma$-point phonons and the
total phonon densities of states (DOSs) in the ferroelectric and paraelectric
phases calculated with the developed SM are in good overall agreement with the
corresponding AI and experimental data. We also compute the effective Debye
temperature as a function of $T$ which shows good accordance with the
corresponding AI and experimental results. Classical molecular dynamics (MD)
simulations obtained with the developed SM show a FE-PE phase transition at
$approx 360$ K in remarkable agreement with ab initio MD calculations. | Source: | arXiv, 2301.01538 | Services: | Forum | Review | PDF | Favorites |
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