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The Special Issue on “Synthesis and Characterization of Ferroelectrics” reports on several physical properties of ferroelectric materials and their technological aspects. Different substitution mechanisms provide ideas toward future improvement of lead-free (Ba,Ca)(Zr,Ti)O3 piezoelectric ceramics, including the electrocaloric effect, fluorescence, and energy storage. It is established that axial and radial element segregation differently influences electrical properties of 0.68Pb(Mg1/3Nb2/3)0.32PbTiO3 (PMN-32PT for short) single crystals. While the electrical properties along the axial direction strongly depend on the PbTiO3 content, the electrical properties along the axial direction are mainly determined by the ratio of Nb and Mg. On the other hand, Fe-substitution of PMN-32PT crystals lead to an enhancement of the coercive field due to wall pinning induced by charged defect dipoles. It is also found, that capacitors based on Pt/Na0.5Bi0.5TiO3/La0.5Sr0.5CoO3 thin films display good fatigue resistance and retention. Another lead-free thin film capacitor fabricated from Ba0.3Sr0.7Zr0.18Ti0.82 features a low leakage current density and high breakdown strength. Such capacitors are essential for energy storage. Furthermore, an enhanced electrocaloric effect on 0.73Pb(Mg1/3Nb2/3)0.27PbTiO3 single crystals is demonstrated. This effect is promising for novel solid-state cooling systems.
Research & information: general --- PMN-32PT --- characterization --- segregation --- Bridgman technique --- ferroelectric materials --- piezoelectric --- ceramic --- lead-free --- PMN-32PT single crystal --- acceptor doping --- charged defects --- dielectric relaxation --- electrical conduction --- NBT epitaxial film --- ferroelectric properties --- ultraviolet light --- BSZT thin films --- capacitance properties --- RF magnetron sputtering --- PMN-PT --- single crystals --- P-E hysteresis loop --- electrocaloric effect --- Maxwell relation --- PMN-32PT --- characterization --- segregation --- Bridgman technique --- ferroelectric materials --- piezoelectric --- ceramic --- lead-free --- PMN-32PT single crystal --- acceptor doping --- charged defects --- dielectric relaxation --- electrical conduction --- NBT epitaxial film --- ferroelectric properties --- ultraviolet light --- BSZT thin films --- capacitance properties --- RF magnetron sputtering --- PMN-PT --- single crystals --- P-E hysteresis loop --- electrocaloric effect --- Maxwell relation
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The Special Issue on “Synthesis and Characterization of Ferroelectrics” reports on several physical properties of ferroelectric materials and their technological aspects. Different substitution mechanisms provide ideas toward future improvement of lead-free (Ba,Ca)(Zr,Ti)O3 piezoelectric ceramics, including the electrocaloric effect, fluorescence, and energy storage. It is established that axial and radial element segregation differently influences electrical properties of 0.68Pb(Mg1/3Nb2/3)0.32PbTiO3 (PMN-32PT for short) single crystals. While the electrical properties along the axial direction strongly depend on the PbTiO3 content, the electrical properties along the axial direction are mainly determined by the ratio of Nb and Mg. On the other hand, Fe-substitution of PMN-32PT crystals lead to an enhancement of the coercive field due to wall pinning induced by charged defect dipoles. It is also found, that capacitors based on Pt/Na0.5Bi0.5TiO3/La0.5Sr0.5CoO3 thin films display good fatigue resistance and retention. Another lead-free thin film capacitor fabricated from Ba0.3Sr0.7Zr0.18Ti0.82 features a low leakage current density and high breakdown strength. Such capacitors are essential for energy storage. Furthermore, an enhanced electrocaloric effect on 0.73Pb(Mg1/3Nb2/3)0.27PbTiO3 single crystals is demonstrated. This effect is promising for novel solid-state cooling systems.
Research & information: general --- PMN-32PT --- characterization --- segregation --- Bridgman technique --- ferroelectric materials --- piezoelectric --- ceramic --- lead-free --- PMN-32PT single crystal --- acceptor doping --- charged defects --- dielectric relaxation --- electrical conduction --- NBT epitaxial film --- ferroelectric properties --- ultraviolet light --- BSZT thin films --- capacitance properties --- RF magnetron sputtering --- PMN-PT --- single crystals --- P–E hysteresis loop --- electrocaloric effect --- Maxwell relation --- n/a --- P-E hysteresis loop
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The Special Issue on “Synthesis and Characterization of Ferroelectrics” reports on several physical properties of ferroelectric materials and their technological aspects. Different substitution mechanisms provide ideas toward future improvement of lead-free (Ba,Ca)(Zr,Ti)O3 piezoelectric ceramics, including the electrocaloric effect, fluorescence, and energy storage. It is established that axial and radial element segregation differently influences electrical properties of 0.68Pb(Mg1/3Nb2/3)0.32PbTiO3 (PMN-32PT for short) single crystals. While the electrical properties along the axial direction strongly depend on the PbTiO3 content, the electrical properties along the axial direction are mainly determined by the ratio of Nb and Mg. On the other hand, Fe-substitution of PMN-32PT crystals lead to an enhancement of the coercive field due to wall pinning induced by charged defect dipoles. It is also found, that capacitors based on Pt/Na0.5Bi0.5TiO3/La0.5Sr0.5CoO3 thin films display good fatigue resistance and retention. Another lead-free thin film capacitor fabricated from Ba0.3Sr0.7Zr0.18Ti0.82 features a low leakage current density and high breakdown strength. Such capacitors are essential for energy storage. Furthermore, an enhanced electrocaloric effect on 0.73Pb(Mg1/3Nb2/3)0.27PbTiO3 single crystals is demonstrated. This effect is promising for novel solid-state cooling systems.
PMN-32PT --- characterization --- segregation --- Bridgman technique --- ferroelectric materials --- piezoelectric --- ceramic --- lead-free --- PMN-32PT single crystal --- acceptor doping --- charged defects --- dielectric relaxation --- electrical conduction --- NBT epitaxial film --- ferroelectric properties --- ultraviolet light --- BSZT thin films --- capacitance properties --- RF magnetron sputtering --- PMN-PT --- single crystals --- P–E hysteresis loop --- electrocaloric effect --- Maxwell relation --- n/a --- P-E hysteresis loop
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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations. Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool. Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
ab initio --- n/a --- magnetic Lennard–Jones --- superconductivity --- global optimisation --- electrical engineering --- first-principles --- semiconductors --- refractory metals --- genetic algorithm --- DFT --- crystal structure prediction --- electronic structure --- indium arsenide --- van der Waals corrections --- charged defects --- Ir-based intermetallics --- point defects --- electronic properties --- learning algorithms --- half-Heusler alloy --- molecular crystals --- chlorine --- optical properties --- ab initio calculations --- magnetic properties --- structure prediction --- thermoelectricity --- high-pressure --- density functional theory --- magnetic materials --- structural fingerprint --- crystal structure --- semihard materials --- silver --- formation energy --- Heusler alloy --- battery materials --- elastic properties --- magnetic Lennard-Jones
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