Dielectric Susceptibility Research Articles

Extrinsic dielectric response due to domain wall motion in ferroelectric BaTiO[formula omitted]

BaTiO3 (BTO) is a prototypical perovskite ferroelectric, whose dielectric permittivity and loss spectra – which are strongly temperature and frequency dependent – include contributions from inhomogeneous polarization patterns, with domain walls (DWs) being the most common types. In order to elucidate how DWs influence dielectric response, we utilized a continuum approach based on the Landau–Ginzburg theory to model field-dependent properties of polydomain tetragonal phase of BTO near room temperature and above. A system with 180∘ DWs was evaluated as a case study, with both position-resolved and volume-averaged dielectric susceptibility and loss computed at different temperatures for a range of applied field frequencies and amplitudes. Our results demonstrate that cooperative dipole fluctuations in the vicinity of the DW provide a large (extrinsic) contribution to the system dielectric response relative to the intrinsic contribution stemming from within the domain. Dynamics of the DW profile fluctuations under applied field can be represented by a combination of breathing and sliding vibrational motions, with each exhibiting distinct dependence on the field frequency and amplitude. The implications of this behavior are important for understanding and improving control of coupled functional properties in ferroelectric materials, including their dielectric, electromechanical, and electrooptical responses. Furthermore, this investigation provides a computational benchmark for future studies and can be readily extended to other topological polarization patterns in ferroelectrics.

Effect of graphene on the key electrical, optical, and magnetic properties of polymethylmethacrylate: a study based on molecular modeling.

In this work, a new polymeric structure was designed consisting of a nanometric sheet of graphene (G) and a polymethylmethacrylate (PMMA) repeat unit, which was designated as PMMA-G. Three degrees of polymerization of PMMA-G were considered: monomer (PMMA-G1), dimer (PMMA-G2), and trimer (PMMA-G3). The effect of incorporating a nanometric sheet of graphene into the molecular structure of PMMA on the modification of some of its main optical, magnetic, and electrical properties was investigated. Currently, the study presented here is of great relevance since various areas of technology require new materials with specific properties for the development of new devices. The results of our study reveal that the dielectric constant of PMMA is reduced when graphene is incorporated. However, a percentage increase of 14.48% in the refractive index of PMMA when graphene is inserted to form the nanocomposite is observed. It is found that the absolute value of molar magnetic susceptibility of PMMA increases considerably when reinforced with graphene. Finally, when reinforcing PMMA with graphene to obtain the PMMA-G nanocomposite, the electrical resistivity increases by almost an order of magnitude. We used computational tools under Materials Studio (MS) software. We built a PMMA molecule with three degrees of polymerization, graphene sheet, and polymethylmethacrylate-graphene composite (PMMA-G) was built also with three degrees of polymerization using a concentration of 50% graphene over the PMMA polymer. For each structure, we used computational code DMol3 of MS, which is based on the Density Functional Theory, and the geometry optimization process was carried out to obtain the most stable structures. Finally, using the connectivity indices method together with topological properties of the molecular structures, implemented in Synthia computational code of MS software, we calculated the dielectric constant, magnetic susceptibility, refractive index, and electrical resistivity, for pure PMMA and PMMA-G structures for their three degrees of polymerization. The results were analyzed, and the changes in these properties were discussed in terms of the effect of an electric and magnetic field on the molecular structures of PMMA-G with respect to PMMA.

Calculation of the order parameter and dielectric susceptibility under the electric field near the incommensurate phase in NaNO2 using Landau model

ABSTRACT Temperature dependences of the order parameters (P and Ψ) and inverse susceptibilities (χp −1 and χΨ -1 ) are calculated for the ferroelectric(FE)-incommensurate (INC) – paraelectric (PE) transitions in NaNO2 at zero (E = 0) and constant electric fields E by the Landau phenomenological model. For the calculation of the polarisation P and the order parameter Ψ, the phase line equations are fitted to the observed data (E = 0) from the literature. On this basis, E-T phase diagram including the ferroelectric, incommensurate and paraelectric phases is constructed using the observed (E-T) data for NaNO2 as reported in the literature. In the presence of the polarisation P (secondary order parameter), which has a biquadratic coupling with the Ψ (primary order parameter) in the incommensurate phase, the Landau model presented here describes the observed behaviour of the FE-INC and INC-PE transitions in NaNO2. Under constant electric fields, our predictions can be compared with the experiments. This method of calculation can be applied to some other crystals exhibiting the incommensurate phase between the FE and PE phases.

Twist elastic constant of chiral nematic cellulose nanocrystals determined by tactoid reconfiguration in electric field

Lyotropic chiral nematic cellulose nanocrystals (CNCs) have attracted significant attention and great progress has been made. Investigating their physical parameters, especially the twist elastic constant (K22), is pivotal for advancing our comprehension of fundamental viscoelastic property of chiral nematic phase. In this study, we demonstrate a straightforward method to simultaneously estimate K22 and helical twisting power (Kt) of chiral nematic CNCs. This method involves analyzing rheology properties and electro-response of CNCs, focusing on the rotational dynamics and structural reconfiguration of CNC tactoids under an electric field. By examining the rotation dynamics of CNC tactoids under an electric field, together with the viscosity characterization, the anisotropic dielectric susceptibility (∆χ) of chiral nematic CNC along the helix axis was determined. Subsequently, K22/∆χn was extracted by analyzing CNC tactoid pitch evolution under an electric field, employing the de Gennes model. The K22 for different concentrated CNCs is finally estimated by integrating experimental results and theory. It is shown that the chiral nematic CNCs present concentration-dependent K22, ranging from 0.05 to 0.14 pN, while Kt spans from 0.06 to 0.14 pN/μm. This study offers a comprehensive understanding of the CNC fundamental viscoelastic property and opens up new avenues for K22 measurement in other lyotropic liquid crystals.

Characterizing of PVA/CMC/MWCNTs nanocomposite films doped Zn0.9Ni0.1S nanoparticles for comprehensive γ-ray radiation shielding performance

Nanocomposite films were prepared from Carboxymethylcellulose (CMC), Polyvinyl alcohol (PVA) polymers and multi-walled carbon nanotubes (MWCNTs) using the casting technique. The resulting PVA/CMC/MWCNTs nanocomposite films have been incorporated with various concentrations of the Zn0.9Ni0.1S nanoparticles. The γ-ray radiation shielding capabilities of the films were discussed in details for various gamma sources using the Phy-X/PSD software in the energy range (0.015–15 MeV). The linear (LAC) and mass (MAC) attenuation parameters, the half-value layer (HVL), the tenth value layer (TVL), the effective atomic number (Zeff) were determined. The γ-ray buildup factors, were also determined for different penetration depths in the range (0.5–40 MFP). Results showed that, the shielding parameters are greatly affected by the density of the samples and the PVA/CMC/MWCNTs samples have the highest shielding ability in the energy region ranges (0.015–0.2 MeV) and (5–15 Mev). The structural and chemical characteristics of the films and the nanoparticles were examined using X-ray diffraction technique. The films elemental composition and morphology were discussed using energy-dispersive X-ray spectroscopy (EDX) and scanning electron microscope (SEM) techniques, respectively. The linear and nonlinear optical properties, including the extinction coefficient (K), the energy gap (Eg), the refractive index (n), the dielectric parameters, nonlinear susceptibilities(χ(1), χ(3)) and nonlinear refractive index (n2), were discussed by UV–Vis spectroscopy's absorbance and transmittance spectra. A reduction in Eg values from 4.55 eV to 4.5 eV and 4.41 eV for films doped with 1 wt% and 3 wt% of Zn0.9Ni0.1S. The uniform distribution of the added nanoparticles at 5 wt% has been confirmed. The energy dispersion parameters confirmed a higher probability of electronic transitions at low energy due to the intermolecular modifications.

An extensive investigation of structural, electronic, and optical properties of inorganic perovskite Ca3AsCl3 for photovoltaic and optoelectronic applications: A first-principles approach using Quantum ATK tool

Perovskite-based solar cells have been researched for quite some time with the highest reported values of power conversion efficiencies at around 30.9 %. However, commonly investigated materials like lead halide perovskites, mixed halide perovskites, and tin-based perovskites have challenged researchers in terms of stability, toxicity, scalability, etc. In an attempt to overcome these limitations, we have conducted in-depth studies on perovskite material, i.e. Ca3AsCl3 using the QuantumATK Tool to establish its adaptability to solar cell applications. This material's mechanical stability has been established using the Born-Huang criteria. While analyzing electronic properties, Ca3AsCl3 possessed a direct energy bandgap of 1.742 eV. At 3.2 eV, the dielectric constant values, susceptibility, optical conductivity, and polarizability are reported to be 5.06, 4.06, 1.748 × 103 AV−1cm−1, and 6.859 × 10−39 C m2V−1 respectively. Current density values calculated using the FE model for the Ca3AsCl3-based perovskite Solar Cell (PSC) designed through the LCAO Device calculator, are in excellent agreement with those obtained from the SCAPS 1D model. The obtained values of the mechanical, electrical, optical, and structural properties of Ca3AsCl3 suggest promising applications in solar cells, optoelectronic devices, and a wide range of flexible electronic devices.

A Study on Fine-Tuning the Optical Energy Band Gap and Various Optical Parameters with the Impact of Gadolinium Composition in NGFO Ferrite Nanoparticles

In the present work, gadolinium-doped nickel ferrite nanoparticles with the chemical composition NiFe2−xGdxO4 (X = 0.00, 0.05, 0.10, 0.15, 0.20, and 0.25) have been prepared by the sol-gel auto-combustion method and calcinated at 700 ∘C. The spinel ferrite phase formation was confirmed with the XRD graphs. In all the samples, the typical absorbance peak was observed in between 250–300 nm. Tauc plots were used to calculate the optical energy band gap, found in the range of 4.033–4.144 eV, and it was also calculated using x-ray density to be in the range of 3.690–4.300 eV. Both of them were observed in good agreement with each other, and we conclude that the Gd composition could finely tune the optical energy band gap. The impact of Gd composition was clearly observed on optical parameters. The refractive index, reflectivity, absorption coefficient, optical dielectric constant, and dielectric susceptibility have shown the increasing tendency from 2.1140 to 2.2325, 12.80 to 14.53%, 5.4380 to 6.3032 cm−1, 3.4690 to 3.9840 and 0.2760 to 0.3170, respectively, whereas the transmission coefficient decreased from 0.7730 to 0.7461.

Computational Monte Carlo analysis of dielectric behavior in hexagonal boron nitride nanolattice

This study utilizes Monte Carlo simulations based on the Metropolis algorithm to delve into the dielectric properties of a hexagonal boron nitride nanolattice with mixed spins S-1 and σ-7/2. Initially it displays the phase diagram of the structure. Then, it examines the impact of the coupling interaction Jsσ, the external electric field Ez and the crystal field D on the system's polarization, dielectric susceptibility and the blocking temperature TB. Furthermore, the research explores the influence of Jσ, Ez, D and T on the hysteresis cycles and the coercive electric field Ec. The results reveal the distinguished dielectric properties of the hexagonal boron nitride nanolattice, which could be advantageous for a variety of nano-technological applications across flexible electronics, energy storage, nanophotonics, quantum computing, spintronics and sensing technologies.

Dielectric gene engineering on biochar for ultrawide-band microwave absorption with a rational double-layer design

Biomass char is very promising in developing microwave absorbing materials with low minimum reflection loss (RLmin) and ultrawide effective absorption bandwidth (EAB) owing to its low cost and natural availability of various pores, but however is facing a dilemma between the conduction loss and interface polarization loss where new heating technology is highly desirable. In this work, a microwave confined plasma/microwave hybrid heating technology is developed based on the unique interaction between porous carbon and microwave for simultaneous enhancement of conduction loss and interface polarization loss of cellulose char. Compared to the conventional heating product at the same temperature, the as-prepared microwave char showed almost doubled conductivity which is beneficial for conduction loss, higher content of C–O bond that has longer bond length and dielectric susceptibility than CO bond, and more condensed carbon nanoparticles embedded in the carbon matrix which is responsible for increasing the heterointerface polarization loss. As such the tangent loss of MW900-40 % ranges from 0.69 to 0.97 while that of CH900-40 % only ranges from 0.34 to 0.64 in the frequency range of 2.0–18.0 GHz. Further, based on multilayer impedance gradient principle, a double-layer absorber is constructed with products of different MW900 loading, yielding a RLmin of −59.0 dB at 15.9 GHz with an EAB of 10.0 GHz at 4.0 mm, whose working mechanism is comprehensively studied by simulations in terms of impedance matching and microwave dissipation distribution.

Synergistic effects of Li-based ferrite and graphene oxide in microwave absorption applications

The successful fabrication of composites consisting of ferrites with a composition of Li0.4Mg0.25Zn0.25Fe2.2O4 and Graphene oxide was carried out using the ultra-sonication technique. The current study examined the impact of graphene oxide in spinel ferrite employing X-ray diffraction, dielectric, and magnetic susceptibility studies. The X-ray diffraction investigation confirmed the spinel phase formation in ferrite and graphene oxide synthesis. The measured range for the size of crystallites was found to be between 48.43 and 30.07 nm. The DC resistivity of cubic ferrite at room temperature was determined to be 1.715 ×1010 ohm-cm by a two-probe approach. Furthermore, it was observed that the resistivity fell significantly as the content of graphene oxide increased. The dielectric constant exhibited behavior consistency with the Maxwell-Wagner phenomenon of interfacial polarization. The rise in graphene oxide content in ferrite results in high AC conductivity of composites due to the relatively large value of conductivity of graphene oxide and the improved charge hopping mechanism. The magnetic susceptibility of all the samples demonstrated a progressive decline as the temperature increased, which can be attributed to the disruption of spin alignment at the Curie temperature. The observed Curie temperature of all samples was 413–473 K. Integrating spinel ferrite with Graphene oxide has significantly improved the magneto-electrical characteristics, indicating potential applications in supercapacitors, high-frequency electromagnetic devices, and microwave absorption.

A molecular perspective on the emergence of long-range polar order from an isotropic fluid

The ferroelectric nematic phase (NF) has quickly become the most studied system in liquid crystal research. In this work, we investigate the origin of such polar structure by studying a compound for which the NF phase directly follows the isotropic liquid phase on cooling, making it a particularly interesting system. Our experimental results evidence the presence of polar correlations already in the high-temperature phase, in which ferroelectric order can be induced under a sufficiently strong electric field. In the NF phase, molecular dynamics and polar correlations are investigated through detailed dynamic dielectric measurements, while second harmonic generation experiments evidence a large value of the main coefficient of the second order dielectric susceptibility tensor. Lastly, experimentally determined parameters are employed for calculations based on a recently proposed theoretical model for the stability of the NF phase. The obtained results suggest that the parallel alignment of dipoles is driven by a subtle interplay between electrostatic and excluded volume interactions.

Linear and Nonlinear Dielectric Response of Intrinsically Disordered Proteins.

Linear and nonlinear dielectric responses of solutions of intrinsically disordered proteins (IDPs) were analyzed by combining molecular dynamics simulations with formal theories. A large increment of the linear dielectric function over that of the solvent is found and related to large dipole moments of IDPs. The nonlinear dielectric effect (NDE) of the IDP far exceeds that of the bulk electrolyte, offering a route to interrogate protein conformational and rotational statistics and dynamics. Conformational flexibility of the IDP makes the dipole moment statistics consistent with the gamma/log-normal distributions and contributes to the NDE through the dipole moment's non-Gaussian parameter. The intrinsic non-Gaussian parameter of the dipole moment combines with the protein osmotic compressibility in the nonlinear dielectric susceptibility when dipolar correlations are screened by the electrolyte. The NDE is dominated by dipolar correlations when electrolyte screening is reduced.

Diamond two-phonon infrared absorption spectrum calculated from first principles using the finite displacement method

We calculate the two-phonon contribution to the dielectric susceptibility of diamond at room and elevated temperatures, utilizing a general ab initio model that can be extended to higher n phonon processes. We calculate the second-order dipole moments using a finite displacement method to calculate the derivatives of the Born effective charge tensor. Specifically, we use results obtained from density-functional theory and density-functional perturbation theory in this finite displacement method to calculate the dipole moments of diamond in the two-phonon case. We use the calculated dipole moment to determine the contribution of two-phonon processes to the dielectric susceptibility. We then calculate the absorption curve as a function of wave-number at room or elevated temperatures. Our results indicate that the calculated absorption is in good agreement with previous calculations, and that it increases in magnitude with temperature while maintaining a consistent shape.

A kinetic model of a quantum-dot microlaser

The results of a qualitative analysis of a semiclassical model of light generation in low-dimensional solidstate lasers, including quantum-dot microlasers and, on its basis, a numerical modelling of the regular pulsation regime that occurs under conditions of nonlinear shift and broadening of the resonant spectral gain line due to the influence of dipoledipoles interaction and absorption in quasi-resonant transitions on the dielectric susceptibility of the active medium are herein presented. The modelling of lasing was carried out for the parameters of semiconductor quantum-dot structures.

In English

The article discusses the use of KDP ferroelectric crystals (phosphates and arsenates of potassium, rubidium, cesium) and their deuterated analogues in various industries, including the creation of electro-optical devices and as hydrogen sorbents. The paper describes the physical properties of KDP crystals, changes in their properties near the phase transition temperature, as well as methods for obtaining KDP nanocrystals and their application in biomedicine. The paper also states that the phase transition in KDP crystals occurs near room temperature and manifests itself in a change in their physical properties, such as dielectric constant, optical properties, and heat capacity. In addition, approaching the phase transition temperature causes a change in the crystal lattice parameters, which can lead to the appearance of anomalous effects. The structure of the unit cell of potassium dihydrogen phosphate (KH2PO4) is considered. The plots of the temperature dependence of the order parameter of spontaneous polarization and the plots of the temperature dependence of the configurational heat capacity of the crystal in the phase transition region are calculated, and the plots of the temperature of the inverse and direct dielectric susceptibility are calculated. Graphs of the order parameter, which characterizes the degree of spontaneous polarization for different temperatures, depending on the strength of the external electric field, are also calculated.

The Impact of Concentration and Electric-Field Dependent Susceptibilities on Electrolyte Models

Electrolytes have a significant role in a range of scientific and technological fields such as fundamental electrochemistry, biochemical systems, semiconductors, and industrial devices. A widely used mathematical framework for describing electrolytes is based on Poisson-Nernst-Planck-type equations and their successors[1], but the Poisson equation assumes a constant dielectric susceptibility. However, recent research has developed a thermodynamically consistent model for the dielectric susceptibility that accounts for its dependence on both concentration and electric field [5,6]. This allows for the inclusion of the dependency of the susceptibility on salt concentration in liquid electrolytes, referred to as dielectric decrement[2,3,4], as well as the decline in susceptibility for large electric fields[8], known as dielectric saturation.The research findings highlight the importance of considering the variable dielectric susceptibility in electrolyte models, particularly in relation to the decrease in dielectric permittivity in front of a charged electrode surface[7]. The study demonstrates the impact of the concentration and electric-field-dependent susceptibility on the overall equation system for electrochemical double layers. By providing insights into the theoretical aspects of the approach, the researchers aim to contribute to the development of more accurate and comprehensive models of electrolytes that consider the complex interplay of various factors.

Intrinsic viscosity and dielectric relaxation of ring polymers in dilute solutions.

The absence of chain ends makes ring polymers distinctly different from their linear analogues. The intrinsic viscosity, complex viscosity and the dielectric relaxation of ring polymers are investigated within the tenets of the optimized Rouse-Zimm theory. The distance dependent excluded volume interactions (EVIs) are obtained from Flory's mean field theory. The hydrodynamic interactions (HIs) between the pairs of monomers are estimated using the preaveraged Oseen tensor. The intrinsic viscosity of linear and ring polymers both with and without EVI are compared as a function of ring size. A monotonically increasing trend of the intrinsic viscosity is observed in both cases. The intrinsic viscosity of both linear and ring polymers both with and without EVI show a very good agreement with the experimental results of polystyrene over a wide range of molecular weights in both good and theta solvents, respectively. The fractal dimensions of the ring polymers with EVI lie between that of a random walk and a self-avoiding walk model of linear polymers in three dimensions. The ring size increases with EVI and the effect of EVI is stronger on larger rings than that on smaller rings. The dielectric relaxation follow a connectivity independent universal scaling behavior at low and high frequency regions. The imaginary part of the complex dielectric susceptibility displays a local maxima in the intermediate frequency region, which reveals a structure dependent behavior of the rings. The theoretically calculated dielectric loss of ring polymers with HI matches well with those obtained from experiments.

Colossal magneto-nonlinear-dielectric effect in magnetoelectric antiferromagnet tetracobalt diniobate

The magnetic field effect on nonlinear dielectric susceptibilities of magnetoelectric antiferromagnet tetracobalt diniobate (Co4Nb2O9) around Néel temperature (TN) is studied. Under a magnetic field of H = 5 T, the real part of second order nonlinear dielectric susceptibility χ'2 shows a valley at TN, whereas those of linear and third order nonlinear dielectric susceptibilities (χ'1 and χ'3) show peaks. The magnetic field has much more colossal effects on χ'2 and χ'3 than on χ'1. The fact that χ'3 keeps positive around TN under H = 5 T suggest discontinuousness of the magnetic field induced ferroelectric transition, but absence of thermal hysteresis on heat capacity indicates continuousness of transition. The reason why nonlinear dielectric spectra fail to identify the type of ferroelectric transition can be explained by the deviation of critical exponent β from the value for the Landau universality class.

Influence of Gamma-irradiation on the Structural, Morphological, and Optical Properties of β-H2Pc Nanocrystalline Films: Implications for Optoelectronic Applications

Abstract In this study, the effects of gamma radiation with doses ranging from 0 KGy to 100 KGy on the structural and optical properties of the Beta Metal-free Phthalocyanine (β-H2Pc) powder and films were investigated. X-ray diffraction and scanning electron microscope were used to examine the crystalline and morphological structures of the thin films. While Fourier transform infrared and absorption spectra were utilized to study the changes in molecular structure and energy absorption, respectively. The results showed that while γ-irradiation induced changes in the surface morphology and optical properties of β-H2Pc, the molecular structure remained stable except for the disappearance of the hydroxyl (OH) functional group peak. The irradiation dose was found to affect the dielectric constants, dispersion characteristics, and nonlinear optical susceptibility of the material. The β-H2Pc thin films exhibited high absorption coefficients and refractive index values, making them promising candidates for optoelectronic devices such as solar cells. However, careful consideration of the effects of gamma irradiation on other properties of β-H2Pc such as stability, toxicity, and cost-effectiveness is necessary. Graphical Abstract

Retrieving the Intrinsic Microwave Permittivity and Permeability of Ni-Zn Ferrites

Mixing rules may be extremely useful for predicting the properties of composite materials and coatings. The paper is devoted to the study of the applicability of the mixing rules to permittivity and permeability and the possibility of retrieving the intrinsic properties of inclusions. Magnetically soft Ni-Zn ferrites are chosen as the object of the study due to their low permittivity and the negligible influence of the skin effect. Due to this, the microwave properties of bulk ferrites may be measured by standard techniques. It is suggested to perform the analysis of the microwave properties of composites filled with Ni-Zn ferrite powder in terms of the normalized inverse susceptibility defined as the volume fraction of inclusions divided by the effective dielectric or magnetic susceptibility of the composite. The measured properties of the bulk ferrite are compared with those obtained by mixing rules from composite materials. The experimental evidence for difference between the mixing rules for permittivity and permeability of a composite, which was previously predicted only theoretically, is obtained. The reason for the difference is considered to be the effect of non-ideal electrical contacts between neighboring inclusions. It is also experimentally shown that the measured permeability of the bulk material may differ from the retrieved one. The measured static permeability is 1400 and the retrieved one is 12. The reason for the discrepancy is the difference between the domain structures and demagnetizing fields of particles and bulk ferrite.