Dynamic properties of NH_3CH_2COOH·H_2PO_3 ferroelectric

Zachek, I. R.; Левицкий, Р. Р.; Vdovych, A. S.; Bilenka, O. B.

doi:10.5488/cmp.21.13704

Cited by 3 publications

(1 citation statement)

References 16 publications

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“…The model of deformed GPI crystal [38] made it possible to correctly describe polarization and components of dielectric permittivity tensor for a mechanically free and clamped crystal, its piezoelectric, elastic characteristics and heat capacity, influence of longitudinal field E y [39], hydrostatic pressure [40] and uniaxial pressures [41] on these characteristics, as well as relaxation phenomena [42].…”

Section: Introductionmentioning

confidence: 99%

Deformation effects in glycinium phosphite ferroelectric

Zachek¹,

Левицкий²,

Vdovych³

2018

Condens. Matter Phys.

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To study the effects appearing under mechanical stresses, we have used the model of glycinium phosphite ferroelectric, modified by taking into account the piezoelectric coupling of ordering structure elements with lattice strains. In the frames of two-particle cluster approximation, the components of polarization vector and static dielectric permittivity tensor of the crystal, as well as its piezoelectric and thermal characteristics are calculated. Influence of shear stresses, hydrostatic and uniaxial pressures on the phase transition and physical characteristics of the crystal is studied.

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Section: Introductionmentioning

confidence: 99%

Deformation effects in glycinium phosphite ferroelectric

Zachek¹,

Левицкий²,

Vdovych³

2018

Condens. Matter Phys.

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Longitudinal and Transverse Electrocaloric Effects in Glycinium Phosphite Ferroelectric

Vdovych

2021

Ukr. J. Phys.

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A modified proton ordering model of glycinium phosphite ferroelectric, which involves the piezoelectric coupling of the proton and lattice subsystems, is used for the investigation of the electrocaloric effect. The model also accounts for the dependence of the effective dipole moment on a hydrogen bond on an order parameter, as well as a splitting of parameters of the interaction between pseudospins in the presence of shear stresses. In the two-particle cluster approximation, the influence of longitudinal and transverse electric fields on components of the polarization vector and the dielectric permittivity tensor, as well as on thermal characteristics of the crystal, is calculated. Longitudinal and transverse electrocaloric effects are studied. The calculated electrocaloric temperature change is quite small, about 1K; however, it can change its sign under the influence of a transverse field.

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Synthesis, Crystal Structure, and computational techniques (DFT, HSA, ELF) Studies of a New 2- Ethylanilinium Phosphite[CH3CH2C6H4NH3]PO3

Belhabra,

Zerraf,

Ouasri

et al. 2024

Preprint

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Chemical preparation, crystal structure characterization, and computational techniques (DFT, HAS, and ELF) provided a comprehensive characterization of the structural, electronic, and intermolecular interaction properties for the new synthesized crystal, 2-ethylanilinium phosphite [CH3CH2C6H4NH3]PO3, abbreviated as C8H12NH2PO3.This organic-inorganic phosphite was synthesized by reaction of phosphorous acid H3PO3with a solution of N,N-Dimethylaniline C8H11N. Single crystal X-Ray diffraction analysis shows that this compound crystallizes in the triclinic system with P-1(Z=2)space group, and the unit cell parameters: a=4.6042(2) Å; b=10.3863(4) Å c=10.7848(5) Å, a=90.115(3)°,β=97.878(3)°, g=98.462(3)°, V=505.18(4) Å3. The structure refinement is made by the least-squares method with full matrix at R = 0.036, and wR2 = 0.109 for 1989 independent reflections. In the title structure, anions [H2PO3]- and cations [CH3CH2C6H4NH3]+ are linked together by medium to strong hydrogen bonds, forming a 3D-complex network, which ensures the structural cohesion. A comparative study using standard deviation (SD) among bond lengths and angles, obtained by X-ray diffraction and DFT minimized geometrical descriptors using a B3LYP/lanl2dz/scrf=(solvent=water) /pop=(nbo, savenbos) basis set, which leads to calculate the SD average percentage at (+4.99%) for Bond lengths and at (+2.014%)for Angles. 3D-MEPs and the FMO (HOMO/LUMO) were used to assess the Local and Global reactivity for C8H12NH2PO3. Molecular orbital contributions are evaluated by DOS (Density of States). The intermolecular interactions properties were determined for C8H12NH2PO3 by Hirshfeld surface analyses (HSA). The HSA results indicate that N–H⋯O & O–H⋯O hydrogen bonds are the primary intermolecular interactions responsible for stabilizing the crystal structure of this particular supramolecular assembly. The combined experimental and computational approach allowed a detailed understanding of the synthesized material at the molecular and crystalline level.

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Dynamic properties of NH_3CH_2COOH·H_2PO_3 ferroelectric

Cited by 3 publications

References 16 publications

Deformation effects in glycinium phosphite ferroelectric

Deformation effects in glycinium phosphite ferroelectric

Longitudinal and Transverse Electrocaloric Effects in Glycinium Phosphite Ferroelectric

Synthesis, Crystal Structure, and computational techniques (DFT, HSA, ELF) Studies of a New 2- Ethylanilinium Phosphite[CH3CH2C6H4NH3]PO3

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