Chromium (VI) removal by magnetite nanoparticles immobilized with extracellular polymeric substances extracted from Lysinibacillus sp. WH.

Magnetite nanoparticles (nano-Fe3O4) and nano-Fe3O4 immobilized with bacterial extracellular polymeric substances (EPSs) extracted from Lysinibacillus sp. WH (Fe3O4/bact) were comparatively studied for the removal of Cr (VI) ions from aqueous solution in batch study. The objectives were to explore the removal of Cr (VI) efficiency by nano-Fe3O4 and Fe3O4/bact under varying bacterial concentrations at a range of acidic pH. Results indicated that 150 ppm Cr (VI) could be effectively removed by 5 g/L of nano-Fe3O4 at pH 4, with the efficiency of 89.2 ± 12%. The equilibrium time, determined by a pseudo-second-order model (R2 = 0.9983), was after 5 h, indicating chemical adsorption. The Cr (VI) removal by the nano-Fe3O4 immobilized with bacterial EPS was effective and steady under a wide range of acidic conditions although bacterial EPS has an alkaline nature. Here, we are the first to demonstrate that Cr (VI) removal efficiency by different concentrations of EPS was not significantly different, suggesting EPS concentration is possibly not the most crucial factor to be optimized for Cr (VI) removal in the future. This study shows the potential application of nano-Fe3O4 immobilized with bacterial EPS for wastewater treatment. PRACTITIONER POINTS: The equilibrium time for magnetite nanoparticles to remove Cr (VI) is 5 h, suggesting chemical adsorption. The Cr (VI) removal efficiency of either magnetite nanoparticles or bacterial EPS is stable under a wide range of acidic conditions. Magnetite nanoparticles immobilized with bacterial EPS extracted from Lysinibacillus sp. WH has a potential application for Cr (VI) removal in wastewater.

Enhanced humidity sensing properties of Ta2O5 and ITO doped rutile-TiO2 porous ceramics.

In this study, we investigated the humidity sensing properties of TiO2-based ceramics doped with tantalum pentoxide (Ta2O5) and indium tin oxide (ITO). Pure TiO2, 1%Ta-doped TiO2 (1%TTO), 1%ITO-doped TiO2 (1%ISTO), and 1%(Ta2O5 + ITO) co-doped TiO2 (1%ISTTO) ceramic samples were obtained by sintering at 1200 °C for 3 h. The rutile phase was observed in all samples. The lattice parameters of the single and co-doped samples were larger than those of pure TiO2, confirming the substitution of dopants. Porosity was observed in all ceramics. The mean grain sizes of all doped samples were significantly reduced compared to undoped TiO2. A homogeneous element dispersion was observed in the 1%TTO and 1%ISTTO ceramics, while segregation particles of related In-rich elements was observed in the 1%ISTO ceramic. Giant dielectric properties were not achieved in any samples due to the porosity. Nevertheless, excluding the undoped TiO2, the dielectric properties of all porous ceramics varied significantly with changes in humidity. The 1%ISTTO ceramic demonstrated superior humidity sensing properties, including a low maximum hysteresis error of 3.6% at 102 Hz. In contrast, the 1% TTO and 1% ISTO ceramics showed higher maximum hysteresis errors of 7.2% and 19.8%, respectively. Notably, the response and recovery times were 7.05 ± 0.18 and 2.48 ± 0.39 min, respectively, with good repeatability. This improvement is likely due to the synergistic effect of oxygen vacancies and Ta Ti · defects on the surface, enhancing the humidity sensing properties of the 1% ISTTO ceramic, coupled with its optimal microstructure due to its lowest porosity and grain size.

Advanced humidity sensing properties of CuO ceramics.

This research explores the capacitive humidity sensing properties of CuO ceramic, selected for its simplicity as an oxide and ease of fabrication, in addition to its remarkable dielectric properties. The CuO sample was fabricated by sintering at 980 °C for 5 h. A microstructure with a relative density of 88.9% was obtained. X-ray diffraction confirmed the formation of a pure CuO phase. Broadband dielectric spectroscopy revealed that the observed giant dielectric properties at room temperature (RT) were attributed to extrinsic effects, including the internal barrier layer capacitor and sample-electrode contact effects. A key focus of this study was to examine the giant dielectric properties of CuO ceramic as a function of relative humidity (RH) at RT and frequencies of 102 and 103 Hz. It was observed that the capacitance of CuO continuously increased with rising RH levels, ranging from 30 to 95%. Notably, the maximum hysteresis errors were constrained to 2.3 and 3.3% at 102 and 103 Hz, respectively. Additionally, the CuO ceramic demonstrated very fast response and recovery times, approximately 2.8 and 0.95 min, respectively. The repeatability of the humidity response of the capacitance was also established. Overall, this research highlights the high potential of CuO as a giant dielectric material for application in humidity sensors.

Photoinduced charge generation of nanostructured carbon derived from human hair biowaste for performance enhancement in polyvinylidene fluoride based triboelectric nanogenerator.

Carbon nanostructures derived from human hair biowaste are incorporated into polyvinylidene fluoride (PVDF) polymer to enhance the energy conversion performance of a triboelectric nanogenerator (TENG). The PVDF filled with activated carbon nanomaterial from human hair (AC-HH) exhibits improved surface charge density and photoinduced charge generation. These remarkable properties are attributed to the presence of graphene-like nanostructures in AC-HH, contributing to the augmented performance of PVDF@AC-HH TENG. The correlation of surface morphologies, surface charge potential, charge capacitance properties, and TENG electrical output of the PVDF composites at various AC-HH loading is studied and discussed. Applications of the PVDF@AC-HH TENG as a power source for micro/nanoelectronics and a movement sensor for detecting finger gestures are also demonstrated. The photoresponse property of the fabricated TENG is demonstrated and analyzed in-depth. The analysis indicates that the photoinduced charge carriers originate from the conductive reduced graphene oxide (rGO), contributing to the enhanced surface charge density of the PVDF composite film. This research introduces a novel approach to enhancing TENG performance through the utilization of carbon nanostructures derived from human biowaste. The findings of this work are crucial for the development of innovative energy-harvesting technology with multifunctionality, including power generation, motion detection, and photoresponse capabilities.

Enhanced dielectric properties of PVDF polymer nanocomposites: A study on gold-decorated, surface-modified multiwalled carbon nanotubes.

The integration of surface-modified multiwalled carbon nanotubes (fMWCNTs) into polymer nanocomposites has been extensively studied for their potential to enhance dielectric properties. This study, however, pioneers the use of a novel hybrid filler comprising fMWCNTs coated with metal nanoparticles, specifically aimed at augmenting the dielectric performance of polymers. In our research, poly(vinylidene fluoride) (PVDF) nanocomposite films were synthesized using fMWCNTs with a diameter of ∼6-9 nm and a length of 5 µm, adorned with gold nanoparticles (nAu) of ∼5.4 ± 0.9 nm via an adapted Turkevich method. Comprehensive analyses were conducted on nAu-fMWCNTs hybrid powder and their nanocomposites in PVDF with varying filler concentrations, confirming the formation of nAu-fMWCNTs with a weight ratio of 1.1 : 98.9. Three-phase percolative nanocomposites were produced by dispersing the hybrid filler in N,N-dimethylformamide, facilitated by interactions between the negative charge of nAu-fMWCNTs (zeta potential of âˆ¼ -40.43 ± 0.46 mV) and polar phases of PVDF. This was verified through zeta potential and Fourier-transform infrared spectroscopy analyses. The dielectric permittivity (ε') of the nanocomposites significantly increased from 17.8 to 524.8 (at 1 kHz) with filler loadings from 0.005 to 0.01 vol%, while the dielectric loss tangent (tanδ) showed a minor increase from 0.05 to 1.18. These enhancements are attributed to the elevated permittivity of nAu-fMWCNTs hybrid powder, PVDF's transition to the ß-phase, and interfacial polarization effects. The restrained growth of nAu on fMWCNTs and the inhibition of conductive pathways in the polymer matrix contributed to the low tanδ values.

Pioneering dielectric materials of Sn-doped Nb0.025Ti0.975O2 ceramics with excellent temperature and humidity stability for advanced ceramic capacitors.

In this study, the rutile TiO2 system, widely acclaimed for its superior properties, was enhanced through co-doping with isovalent Sn4+ ions and 2.5% Nb5+ donor ions, diverging from traditional acceptor doping practices. This novel doping strategy was implemented by employing a conventional solid-state reaction method, resulting in the synthesis of Sn-doped Nb0.025Ti0.975O2 (Sn-NTO) ceramics. These ceramics demonstrated remarkable dielectric characteristics, with a high dielectric constant (ε') ranging from ∼27 000 to 34 000 and an exceptionally low loss tangent between 0.005 and 0.056 at ∼25 °C and 1 kHz. Notably, the temperature coefficient of ε', , aligned with the stringent specifications for X7/8/9R capacitors. Furthermore, the Sn-NTO ceramics exhibited a stable Cp response across various frequencies within a humidity range of 50 to 95% RH, with ΔCp (%) values within ±0.3%, and no hysteresis loop was detected, suggesting the absence of water molecule adsorption and desorption during humidity assessments. This behavior is primarily attributed to the effective suppression of oxygen vacancy formation by the Sn4+ ions, which also affects the grain growth diffusion process in the Sn-NTO ceramics. The observed heterogeneous electrical responses between semiconducting grains and insulating grain boundaries in these polycrystalline ceramics are attributed to the internal barrier layer capacitor effect.

Tuning enhanced dielectric properties of (Sc3+-Ta5+) substituted TiO2 via insulating surface layers.

In this study, we achieved significantly enhanced giant dielectric properties (EG-DPs) in Sc3+-Ta5+ co-doped rutile-TiO2 (STTO) ceramics with a low loss tangent (tanδ ≈ 0.05) and high dielectric permittivity (ε' ≈ 2.4 × 104 at 1 kHz). We focused on investigating the influence of insulating surface layers on the nonlinear electrical properties and the giant dielectric response. Our experimental observations revealed that these properties are not directly correlated with the grain size of the ceramics. Furthermore, first-principles calculations indicated the preferred formation of complex defects, specifically 2Ta diamond and 2ScVo triangular-shaped complexes, within the rutile structure of STTO; however, these too showed no correlation. Consequently, the non-Ohmic properties and EG-DPs of STTO ceramics cannot be predominantly attributed to the grain boundary barrier layer capacitor model or to electron-pinned defect-dipole effects. We also found that the semiconducting grains in STTO ceramics primarily arise from Ta5+, while Sc3+ plays a crucial role in forming a highly resistive outer surface layer. Notably, a significant impact of grain boundary resistance on the nonlinear electrical properties was observed only at lower co-dopant concentrations in STTO ceramics (1 at%). The combination of low tanδ values and high ε' in these ceramics is primarily associated with a highly resistive, thin outer-surface layer, which substantially influences their non-Ohmic characteristics.

DFT calculations and giant dielectric responses in (Ni1/3Nb2/3)xTi1-xO2.

The origins of dielectric responses in Ni2+ and Nb5+ co-doped TiO2 were explored considering intrinsic and extrinsic effects. DFT calculations demonstrated that Ni2+ doping induced oxygen vacancies, while Nb5+ doping generated free electrons. Theoretical predictions indicated complex defect dipoles forming in the rutile structure, contributing to overall dielectric responses. Theoretical calculations also showed a possible linear alignment of Ni2+-2Nb5+ without oxygen vacancies, especially in high doping concentrations. Experimentally, (Ni1/3Nb2/3)xTi1-xO2 ceramics (x = 1%, 2.5%, and 10%) were synthesized. The substantial dielectric response at room temperature, attributed to factors like defect dipoles and grain boundary/surface barrier layer capacitor (GBLC/SBLC) effects, increased with higher doping levels. However, in a temperature range where GBLC/SBLC effects were suppressed, the dielectric response decreased with increased doping, likely due to self-charge compensation between Ni2+-2Nb5+. Notably, (Ni1/3Nb2/3)xTi1-xO2 with x = 2.5% exhibited a high dielectric permittivity of 104 and a low loss tangent of 0.029 at 1 kHz. Moreover, the dielectric permittivity changed by less than ±15% (compared to 25 °C) at 150 °C. This work provides an understanding of the origins of dielectric responses in co-doped TiO2 and optimizes the doping concentration to achieve the best dielectric performance.

Giant dielectric response, nonlinear characteristics, and humidity sensing properties of a novel perovskite: Na1/3Sr1/3Tb1/3Cu3Ti4O12.

In this study, we unveil a novel perovskite compound, Na1/3Sr1/3Tb1/3Cu3Ti4O12, synthesized through a solid-state reaction method, exhibiting remarkable giant dielectric response, nonlinear characteristics, and humidity sensing capabilities. This research highlights the emergence of a Cu-rich phase, the properties of which undergo significant alterations depending on the sintering conditions. The optimization of sintering parameters, encompassing a temperature range of 1040-1450 °C for 1-8 h, resulted in substantial dielectric permittivity (ε') values (∼2800-6000). The temperature dependence of ε' demonstrated relationship to the particular sintering conditions utilized. The acquired loss tangent values were situated within encouraging values, ranging from 0.06 to 0.16 at 1 kHz. Furthermore, the material revealed distinct nonlinear electrical characteristics at 25 °C, with the nonlinear coefficient values of 5-127, depending on ceramic microstructures. Additionally, we delved deeply into the humidity-sensing properties of the Na1/3Sr1/3Tb1/3Cu3Ti4O12 material, showing a considerable variation in ε' in response to fluctuations in relative humidity, thereby indicating its prospective application in humidity sensing technologies. The hysteresis error and response/recovery times were calculated, highlighting the versatility of this compound and its promising potential across multiple applications. The Na1/3Sr1/3Tb1/3Cu3Ti4O12 not only shows remarkable giant dielectric responses but also portrays significant promise for nonlinear and humidity sensing applications, marking it as a significant participant in the advancement of perovskite-based functional materials.

Significantly improved giant dielectric properties and enhanced nonlinear coefficient of Ni2+ doped CaCu3Ti4O12/CaTiO3 composites.

CaCu3-xNixTi4O12/CaTiO3 ceramic composites were fabricated using initial Ca2Cu2-xNixTi4O12 compositions (x = 0, 0.05, 0.10, and 0.20) to improve the dielectric properties (DPs) of the CaCu3Ti4O12 ceramics. CaCu3Ti4O12 and CaTiO3 phases were confirmed. Microstructural analysis and Rietveld refinement showed that the Ni2+ dopant might substitute the Cu2+ sites of the CaCu3Ti4O12 structure. The average grain sizes of CaCu3Ti4O12 (4.1-5.6 µm) and CaTiO3 (1.2-1.4 µm) changed slightly with the Ni2+ doping concentration. The best DPs were obtained for the CaCu3-xNixTi4O12/CaTiO3 with x = 0.2. The loss tangent was significantly reduced by an order of magnitude compared to that of the undoped composite, from tanδ∼0.161 to ∼0.016 at 1 kHz, while the dielectric permittivity slightly decreased from ε'∼5.7 × 103 to ∼4.0 × 103. Furthermore, the temperature dependence of ε' could be improved by doping with Ni2+. The improved DPs were caused by the enhanced electrical responses of the internal interfaces, which resulted in enhanced non-Ohmic properties. The largest nonlinear coefficient (α∼7.6) was obtained for the CaCu3-xNixTi4O12/CaTiO3 with x = 0.05. Impedance spectroscopy showed that the CaCu3-xNixTi4O12/CaTiO3 composites consisted of semiconducting and insulating components. The DPs of CaCu3-xNixTi4O12/CaTiO3 were explained based on the space-charge polarization at the active-interfaces.

Computational and experimental investigations of the giant dielectric property of Na1/2Y1/2Cu3Ti4O12 ceramics.

A modified sol-gel method was used to successfully produce Na1/2Y1/2Cu3Ti4O12 ceramics with high dielectric permittivity. The dielectric permittivity of Na1/2Y1/2Cu3Ti4O12 ceramics reaches values larger than 104 at room temperature and 1 kHz. Moreover, these ceramics exhibit two distinct thermally induced dielectric relaxations over a broad temperature range. The loss tangent is indeed small, ~0.032-0.035. At low temperatures, dielectric relaxation was attributed to the oxygen vacancy effect, while at high temperatures, it was attributed to grain boundary and sample-electrode contact effects. Our calculations revealed that Y and Na ions are likely to occupy Ca and Cu sites, respectively. As a result, other Cu related phases, especially CuO, were observed at the grain boundaries. Based on our analysis, there is a charge compensation between Na and Y ions in Na1/2Y1/2Cu3Ti4O12. Additionally, the Cu+ and Ti3+ states observed in our XPS study originate from the presence of an oxygen vacancy in the lattice. Last, the primary cause of the enormous dielectric permittivity of Na1/2Y1/2Cu3Ti4O12 ceramics primarily comes from the internal barrier layer capacitor effect.

Extremely reduced loss tangent with retaining ultra high dielectric permittivity in Mg2+-doped La1.9Sr0.1NiO4 ceramics.

An extremely reduced loss tangent while retaining ultrahigh dielectric permittivity can be successfully obtained in La1.9Sr0.1NiO4 ceramics by doping with Mg2+ ions. A single phase of La1.9Sr0.1NiO4 was detected in all the sintered ceramics, while the lattice parameters increased with increasing doping concentration, indicating that Mg2+ ions can enter the Ni2+ sites. A highly dense microstructure is achieved. Microstructural analysis revealed that Mg2+ ions disperse well in the microstructure of La1.9Sr0.1NiO4 ceramics. Interestingly, ultra-high dielectric permittivity of approximately 8.11 × 105 at 1 kHz is achieved in the La1.9Sr0.1Ni0.6Mg0.4O4 ceramic, while the loss tangent is significantly reduced by two orders of magnitude compared to the undoped La1.9Sr0.1NiO4 ceramic. The DC conductivity significantly decreased by three orders of magnitude. The giant dielectric responses are described by Maxwell-Wagner polarization and small polaron hopping mechanisms. Thus, the significant reduction in the loss tangent can be attributed to the significantly enhanced resistance of the grain boundaries.

Effects of sintering condition on giant dielectric and nonlinear current-voltage properties of Na1/2Y1/2Cu3Ti3.975Ta0.025O12 ceramics.

The effects of sintering conditions on the microstructure, giant dielectric response, and electrical properties of Na1/2Y1/2Cu3Ti3.975Ta0.025O12 (NYCTTaO) were studied. A single phase of Na1/2Y1/2Cu3Ti4O12 and a high density (>98.5%) were obtained in the sintered NYCTTaO ceramics. First-principles calculations were used to study the structure of the NYCTTaO. Insulating grain boundaries (i-GBs) and semiconducting grains (semi-Gs) were studied at different temperatures using impedance and admittance spectroscopies. The conduction activation energies of the semi-Gs and i-GBs were Eg ≈ 0.1 and Egb ≈ 0.6 eV, respectively. A large dielectric constant (ε' ≈ 2.43-3.89 × 104) and low loss tangent (tanδ ≈ 0.046-0.021) were achieved. When the sintering temperature was increased from 1070 to 1090 °C, the mean grain size slightly increased, while ε' showed the opposite tendency. Furthermore, the breakdown electric field (Eb) increases significantly. As the sintering time increased from 5 to 10 h, the mean grain size did not change, whereas ε' and Eb increased. Variations in the dielectric response and non-linear electrical properties were primarily described by the intrinsic (Egb) and extrinsic (segregation of Na-, Cu-, Ta-, and O-rich phases) properties of the i-GBs based on the internal barrier layer capacitor effect.

Engineering Triboelectric Charge in Natural Rubber-Ag Nanocomposite for Enhancing Electrical Output of a Triboelectric Nanogenerator.

An environmentally friendly triboelectric nanogenerator (TENG) is fabricated from a natural rubber (NR)-Ag nanocomposite for harvesting mechanical energy from human motions. Ag nanoparticles (AgNPs) synthesized with two different capping agents are added to NR polymer for improving dielectric constant that contributes to the enhancement of TENG performance. Dielectric constant is modulated via interfacial polarization between AgNPs and NR matrix. The effects of AgNP concentration, particle size and dispersion in NR composite, and type of capping agents on dielectric properties and electrical output of the NR composite TENG are elucidated. It is found that, apart from AgNPs content in the NR-Ag nanocomposite, cations of CTAB capping agent play important roles not only on the dispersion of AgNPs in NR matrix but also on intensifying tribopositive charges in the NR composite. In addition, the application of the NR-Ag TENG as a shoe insole is also demonstrated to convert human footsteps into electricity to power small electronic devices. Furthermore, with the presence of Ag nanoparticles, the fabricated shoe insole also exhibits antibacterial property against Staphylococcus aureus that causes foot odor.

The Modification of Activated Carbon for the Performance Enhancement of a Natural-Rubber-Based Triboelectric Nanogenerator.

Increasing energy demands and growing environmental concerns regarding the consumption of fossil fuels are important motivations for the development of clean and sustainable energy sources. A triboelectric nanogenerator (TENG) is a promising energy technology that harnesses mechanical energy from the ambient environment by converting it into electrical energy. In this work, the enhancement of the energy conversion performance of a natural rubber (NR)-based TENG has been proposed by using modified activated carbon (AC). The effect of surface modification techniques, including acid treatments and plasma treatment for AC material on TENG performance, are investigated. The TENG fabricated from the NR incorporated with the modified AC using N2 plasma showed superior electrical output performance, which was attributed to the modification by N2 plasma introducing changes in the surface chemistry of AC, leading to the improved dielectric property of the NR-AC composite, which contributes to the enhanced triboelectric charge density. The highest power density of 2.65 mW/m2 was obtained from the NR-AC (N2 plasma-treated) TENG. This research provides a key insight into the modification of AC for the development of TENG with high energy conversion performance that could be useful for other future applications such as PM2.5 removal or CO2 capture.

Improved Thermoelectric Properties of SrTiO3 via (La, Dy and N) Co-Doping: DFT Approach.

This work considers the enhancement of the thermoelectric figure of merit, ZT, of SrTiO3 (STO) semiconductors by (La, Dy and N) co-doping. We have focused on SrTiO3 because it is a semiconductor with a high Seebeck coefficient compared to that of metals. It is expected that SrTiO3 can provide a high power factor, because the capability of converting heat into electricity is proportional to the Seebeck coefficient squared. This research aims to improve the thermoelectric performance of SrTiO3 by replacing host atoms by La, Dy and N atoms based on a theoretical approach performed with the Vienna Ab Initio Simulation Package (VASP) code. Here, undoped SrTiO3, Sr0.875La0.125TiO3, Sr0.875Dy0.125TiO3, SrTiO2.958N0.042, Sr0.750La0.125Dy0.125TiO3 and Sr0.875La0.125TiO2.958N0.042 are studied to investigate the influence of La, Dy and N doping on the thermoelectric properties of the SrTiO3 semiconductor. The undoped and La-, Dy- and N-doped STO structures are optimized. Next, the density of states (DOS), band structures, Seebeck coefficient, electrical conductivity per relaxation time, thermal conductivity per relaxation time and figure of merit (ZT) of all the doped systems are studied. From first-principles calculations, STO exhibits a high Seebeck coefficient and high figure of merit. However, metal and nonmetal doping, i.e., (La, N) co-doping, can generate a figure of merit higher than that of undoped STO. Interestingly, La, Dy and N doping can significantly shift the Fermi level and change the DOS of SrTiO3 around the Fermi level, leading to very different thermoelectric properties than those of undoped SrTiO3. All doped systems considered here show greater electrical conductivity per relaxation time than undoped STO. In particular, (La, N) co-doped STO exhibits the highest ZT of 0.79 at 300 K, and still a high value of 0.77 at 1000 K, as well as high electrical conductivity per relaxation time. This renders it a viable candidate for high-temperature applications.

Giant Dielectric Properties of W6+-Doped TiO2 Ceramics.

The effects of the sintering temperature and doping level concentration on the microstructures, dielectric response, and electrical properties of W6+-doped TiO2 (WTO) prepared via a solid-state reaction method were investigated. A highly dense microstructure, pure rutile-TiO2, and homogenously dispersed dopant elements were observed in all of the ceramic samples. The mean grain size increased as the doping concentration and sintering temperature increased. The presence of oxygen vacancies was studied. A giant dielectric permittivity (ε' ~ 4 × 104) and low tanδ (~0.04) were obtained in the WTO ceramic sintered at 1500 °C for 5 h. The ε' response at a low temperature was improved by increasing the doping level concentration. The giant ε' response in WTO ceramics can be described by the interfacial polarization at the interface between the semiconducting and insulating parts, which was supported by the impedance spectroscopy.

Dielectric Responses of (Zn0.33Nb0.67)xTi1-xO2 Ceramics Prepared by Chemical Combustion Process: DFT and Experimental Approaches.

The (Zn, Nb)-codoped TiO2 (called ZNTO) nanopowder was successfully synthesized by a simple combustion process and then the ceramic from it was sintered with a highly dense microstructure. The doped atoms were consistently distributed, and the existence of oxygen vacancies was verified by a Raman spectrum. It was found that the ZNTO ceramic was a result of thermally activated giant dielectric relaxation, and the outer surface layer had a slight effect on the dielectric properties. The theoretical calculation by using the density functional theory (DFT) revealed that the Zn atoms are energy preferable to place close to the oxygen vacancy (Vo) position to create a triangle shape (called the ZnVoTi defect). This defect cluster was also opposite to the diamond shape (called the 2Nb2Ti defect). However, these two types of defects were not correlated together. Therefore, it theoretically confirms that the electron-pinned defect-dipoles (EPDD) cannot be created in the ZNTO structure. Instead, the giant dielectric property of the (Zn0.33Nb0.67)xTi1-xO2 ceramics could be caused by the interfacial polarization combined with electron hopping between the Zn2+/Zn3+ and Ti3+/Ti4+ ions, rather than due to the EPDD effect. Additionally, it was also proved that the surface barrier-layer capacitor (SBLC) had a slight influence on the giant dielectric properties of the ZNTO ceramics. The annealing process can cause improved dielectric properties, which are properties with a huge advantage to practical applications and devices.

Effects of Sintering Conditions on Giant Dielectric and Nonlinear Current-Voltage Properties of TiO2-Excessive Na1/2Y1/2Cu3Ti4.1O12 Ceramics.

The effects of the sintering conditions on the phase compositions, microstructure, electrical properties, and dielectric responses of TiO2-excessive Na1/2Y1/2Cu3Ti4.1O12 ceramics prepared by a solid-state reaction method were investigated. A pure phase of the Na1/2Y1/2Cu3Ti4.1O12 ceramic was achieved in all sintered ceramics. The mean grain size slightly increased with increasing sintering time (from 1 to 15 h after sintering at 1070 °C) and sintering temperature from 1070 to 1090 °C for 5 h. The primary elements were dispersed in the microstructure. Low dielectric loss tangents (tan δ~0.018-0.022) were obtained. Moreover, the dielectric constant increased from ε'~5396 to 25,565 upon changing the sintering conditions. The lowest tan δ of 0.009 at 1 kHz was obtained. The electrical responses of the semiconducting grain and insulating grain boundary were studied using impedance and admittance spectroscopies. The breakdown voltage and nonlinear coefficient decreased significantly as the sintering temperature and time increased. The presence of Cu+, Cu3+, and Ti3+ was examined using X-ray photoelectron spectroscopy, confirming the formation of semiconducting grains. The dielectric and electrical properties were described using Maxwell-Wagner relaxation, based on the internal barrier layer capacitor model.

Effect of hydrogen on magnetic properties in MgO studied by first-principles calculations and experiments.

We investigated the effects of both intrinsic defects and hydrogen atom impurities on the magnetic properties of MgO samples. MgO in its pure defect-free state is known to be a nonmagnetic semiconductor. We employed density-functional theory and the Heyd-Scuseria-Ernzerhof (HSE) density functional. The calculated formation energy and total magnetic moment indicated that uncharged [Formula: see text] and singly charged [Formula: see text] magnesium vacancies are more stable than oxygen vacancies (VO) under O-rich growth conditions and introduce a magnetic moment to MgO. The calculated density of states (DOS) results demonstrated that magnetic moments of VMg result from spin polarization of an unpaired electron of the partially occupied valence band, which is dominated by O 2p orbitals. Based on our calculations, VMg is the origin of magnetism and ferromagnetism in MgO. In contrast, the magnetic moment of the magnetic VMg-MgO crystal is suppressed by hydrogen (H) atoms, and unpaired electrons are donated to the unpaired electronic states of VMg when the defect complex Hi-VMg is formed. This suggests that H causes a reduction in magnetization of the ferromagnetic MgO. We then performed experimental studies to verify the DFT predictions by subjecting the MgO sample to a thermal treatment that creates Mg vacancies in the structure and intentionally doping the MgO sample with hydrogen atoms. We found good agreement between the DFT results and the experimental data. Our findings suggest that the ferromagnetism and diamagnetism of MgO can be controlled by heat treatment and hydrogen doping, which may find applications in magnetic sensing and switching under different environmental conditions.