First-principles study of ferroelectricity and isotope effects in H-bonded KDP crystals
arXiv:cond-mat/0407707 · doi:10.1103/PhysRevB.71.184102
Abstract
By means of extensive first-principles calculations we studied the ferroelectric phase transition and the associated isotope effect in KH2PO4 (KDP)
arXiv comment16 pages, 10 figures
References in corpus (4)
- Phonons and related properties of extended systems from density-functional perturbation theory
- Selfconsistent order-N density-functional calculations for very large systems
- Direct Observation of Tunnelling in KDP Using Neutron Compton Scattering
- Ferroelectricity and isotope effects in hydrogen-bonded KDP crystals
Cited by in corpus (10)
- Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
- Polar distortions in hydrogen bonded organic ferroelectrics
- Deuteron Momentum Distribution in KD2HPO4
- Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects
- Proton configurations in the hydrogen bonds of KH2PO4 as seen by resonant x-ray diffraction
- First Principles Theories of Piezoelectric Materials
- Effect of quantization of vibrations on the structural properties of crystals
- Quantum valence bond ice theory for proton-driven quantum spin-dipole liquids
- Path integral Monte Carlo simulations of the geometrical effects in KDP crystals
- Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KHPO