Experimental and theoretical studies of structural, magnetic and electronic properties of Ba1-xSrxFe12O19 (x = 0, 0.5, 1) hexaferrites

Theoretical insight into the stability, magneto-electronic and thermoelectric properties of V2MnAs Heusler alloy

This paper presents a correlation between experimental and theoretical approaches to study the structural, electronic, magnetic, and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3. The studied compound crystallizes in the Pbnm orthorhombic space group. The calculated DOS using the DFT + U method proves that La0.5Ca0.5Mn0.9V0.1O3 sample exhibits semi-metallic behavior, which is preferred in spintronic applications. The calculated PDOS proves that the high hydration among Mn 3d, V 3d and O 2p at the Fermi energy level is responsible for the FM behavior of La0.5Ca0.5Mn0.9V0.1O3. The magnetic moment has been calculated using DFT results by estimating the valence electron population. The optical properties show high light absorption in the UV region. By using the Bean–Rodbell method, the magnetic phase shows a second-order transition where η = 0.85, and the exchange parameter λ is found to be 1.19 T g−1 emu−1. Based on the mean-field theory, the saturation magnetization (M0), the Lande factor (g), and the total angular momentum (J) were determined. These parameters were used to simulate magnetization as a function of the magnetic field at different temperatures as well as the variation of the magnetic entropy change ΔSM (T).

Study of the structural, electronic, magnetic and magnetocaloric properties of La0.5Ca0.5Mn0.9V0.1O3 sample: first-principles calculation (DFT–MFT)

In the pursuit of a clean and environmentally friendly future, magnetic refrigerator technology based on the magnetocaloric effect has been proposed as a replacement for conventional refrigeration technologies characterized by inefficient energy use, greenhouse gas emissions, and ozone depletion. This paper presents an in-depth exploration of the current state of research on magnetocaloric effect (MCE) materials by, examining various types of MCE materials and their respective potentials. The focus is particularly directed towards perovskite manganite materials because of their numerous advantages over other materials. These advantages include a wide working temperature range, easily adjustable Curie temperature around room temperature, excellent chemical stability, cost-effective production processes, negligible magnetic and thermal hysteresis properties, as well as competitive values for -ΔSM and ΔTad compared to other materials. Additionally, crucial parameters defining the MCE properties of perovskite manganite materials are comprehensively discussed, both at a fundamental level and in detail.

The magnetocaloric effect properties for potential applications of magnetic refrigerator technology: a review.

Optical and thermoelectric properties of NaNbO3 thin film deposed by spray pyrolysis: experimental and DFT study

Experimental study and DFT calculation of the oxygen deficiency effects on structural, magnetic and optical properties of La0.8□0.2MnO3-δ (δ = 0, 0.1 and 0.2) compounds

La0.8Nd0.1Sr0.1MnO3 perovskite was synthesized using the citrate gel method. The crystal structure was studied by X-ray diffraction. The Rietveld refinement reveals a single R-3C rhombohedral structure. The morphological properties were investigated by a scanning electron microscopy, connected to an energy-dispersive X-ray detector for mapping and elements composition, showing a sponge-like structure behavior of agglomerated particles. The band gap energy and the optical properties were studied theoretically by Density-Functional Theory (DFT) calculations. It showed that La0.8Nd0.1Sr0.1MnO3 exhibited a high photoabsorption property with band gap energy of ≈ 2.5 eV. The methyl orange (MO) degradation properties were studied by measuring time-dependent UV–Visible absorption of the dye solution. The photocatalytic activity was evaluated at different times under visible light and ambient temperature conditions for La0.8Nd0.1Sr0.1MnO3 solution. A high degradation rate of 80% in 120 min under UV irradiation conditions was observed. It indicated that La0.8Nd0.1Sr0.1MnO3 presents high photocatalytic efficiency and could be a good candidate for MO degradation.

Correlation between experimental and DFT calculations of photocatalytic and optical properties of La0.8Nd0.1Sr0.1MnO3 perovskite: degradation efficiency of methyl orange dye under visible-irradiated conditions

This article explores the impact of co-doping BaTiO3 ceramics with Ca2+ and Y3+ using solid-state reactions to improve its dielectric constant and decrease losses. The oxide BCTYO (Ba0.95Ca0.05Ti0.95Y0.05O2.975) exhibits a tetragonal crystal structure, characterized by a space group of P4mm. By examining the behavior of the doped BaTiO3 sample and performing simulations, researchers can better understand the underlying mechanisms and optimize material properties for specific applications. DFT study shows a semiconductor behavior with an indirect gap (Eg = 2.5 eV). The partial DOS proves that the hybridization between the orbitals Ti 3d, Y 3d, and O 2p is responsible for the band gap and the hopping processes. The analysis of conductivity curves provides evidence for the semiconductor characteristics of the material under investigation. By determining the activation energy (Ea) through analyzing Ln(fmax) and conductivity as a function of 1000/T, the interconnection between conduction and relaxation phenomena is demonstrated. The study of the real part of the dielectric permittivity (ε') shows a transition at Tc = 380 K. The obtained results are promising and indicate that the studied material has the potential for various electronic applications (energy storage and diode fabrication …). Moreover, the thermal, electrical, and thermoelectric characteristics were examined utilizing the semi-classical Boltzmann theory. The findings revealed an intriguing result, suggesting that Ba0.95Ca0.05Ti0.95Y0.05O2.975 holds promise as a potential candidate for application in thermoelectric devices. 

Electronic, electrical and thermoelectric properties of Ba0.95Ca0.05Ti0.95Y0.05O2.975 compound: Experimental study and DFT-mBJ calculation

In the present work, we synthesized the perovskite Ba0.70Er0.16Ca0.05Ti0.91Sn0.09O3 compound (BECTSO) by a solid-state reaction and sintering at 1200 °C. The effects of doping on the structural, electrical, dielectric, and ferroelectric characteristics of the material are examined in this work. X-ray powder diffraction analysis shows that BECTSO crystallizes in a tetragonal structure with space group P4mm. A detailed study of the dielectric relaxation of the BECTSO compound has been reported for the first time. Classical low-frequency ferroelectric and high-frequency relaxor ferroelectric behaviors have been studied. The study of the real part of the permittivity (ε') as a function of temperature demonstrated a high dielectric constant and identified a phase transition from the ferroelectric phase to the paraelectric phase at Tc = 360 K. The analysis of conductivity curves shows two behaviors: semiconductor behavior for f < 106 Hz and metallic behavior for f >106 Hz. The relaxation phenomenon is dominated by the short-range motion of the charge carriers. The BECTSO sample could be considered as a potential lead-free material for next-generation non-volatile memory devices and wide-temperature range capacitor applications.

Effect of frequency on the classical and relaxor ferroelectric behavior of substituted titanate Ba0.7Er0.16Ca0.05Ti0.91Sn0.09O3.

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