Magnetic properties of double perovskite Sr2RuHoO6: Monte Carlo Simulation

Herein, a citric acid combustion method is used to prepare LaFeO3 (LFO) and LaFe0.5Cr0.5O3 (LFCO). Stable and distorted perovskite structures are detected by X‐ray diffraction (XRD) patterns of both samples. Due to the substitution of chromium ions, Fe–Fe couplings are wholly disrupted, thus indicating the transition from a sextet to a singlet at room temperature. The M versus T curve of LFO exhibits two anomalous peaks related to Fe–O–Fe superexchange interactions. However, a quite different behavior is observed in LFCO. It reveals the negative irreversibility below 239 K and becomes paramagnetic above 269 K. The field‐cooled (FC) curve of LFCO is also simulated using the Monte Carlo method with Heisenberg model. Exchange coupling and anisotropy constants, which indicate some system properties, are calculated by applying the particle swarm algorithm fitting. The Néel temperature of LFCO is determined to be 80 K.

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“…Also, to save the simulated time and guarantee the appearance of possible transition points, the array size L is determined to be 20. [ 36,37 ]…”

Section: Resultsmentioning

confidence: 99%

“…Also, to save the simulated time and guarantee the appearance of possible transition points, the array size L is determined to be 20. [36,37] Considering the magnetic domain effect and random distribution of some independent magnetic domains, experimental results need to be modified for fitting…”

Section: Monte Carlo Simulationmentioning

confidence: 99%

Magnetic Properties and Mössbauer Study of Perovskite LaFeO₃ and LaFe_0.5Cr_0.5O₃

Xia

Chen

et al. 2022

Physica Rapid Research Ltrs

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“…Accordingly, calculating the physical properties of novel double perovskite will have a wide application prospect 21 . Bahmad et al studied the magnetic properties, magnetizations and magnetic susceptibilities, and phase diagrams of double perovskite Sr 2 VMoO 6 and Sr 2 RuHoO 6 using the Monte Carlo simulation 22,23 . Mahmood et al studied the optoelectronics and thermoelectric applications of lead‐free double perovskites halides Cs 2 TiCl 6 and Cs 2 TiBr 6 using density functional theory (DFT) 24 .…”

Section: Introductionmentioning

confidence: 99%

“…21 Bahmad et al studied the magnetic properties, magnetizations and magnetic susceptibilities, and phase diagrams of double perovskite Sr 2 VMoO 6 and Sr 2 RuHoO 6 using the Monte Carlo simulation. 22,23 Mahmood et al studied the optoelectronics and thermoelectric applications of leadfree double perovskites halides Cs 2 TiCl 6 and Cs 2 TiBr 6 using density functional theory (DFT). 24 Galin et al simulated the oxygen diffusion in the solid solutions of PrBaCo 2 O 5.5 -based double perovskites by the molecular dynamics method.…”

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confidence: 99%

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Liu

Zhao

et al. 2022

Intl J of Energy Research

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Summary The stability and toxicity of perovskite solar cells are still preventing full industrialization. Therefore, lead‐free all‐inorganic double perovskite materials have become the focus of research in recent years. Our group proposed a new narrow bandgap lead‐free double perovskite solar cell using a high‐quality Cs2PtI6 film. In this paper, for the purpose of exploring the trend in the bandgap and stability of the perovskite‐derived Cs2PtI6 substituted by halogen ions, we performed a first‐principles investigation based on density functional theory to study the structural and electronic properties of Cs2PtI6−yCly, Cs2PtI6−yBry, Cs2PtBr6−yCly (y = 0, 1, 2, 3, 4, 5, 6). The calculated structural parameters revealed a good mechanical stability for all these compounds, and the trend in the formation energy indicated that the substitution of I− with Cl− and Br− can significantly reduce the energy and improve the thermodynamic stability. Through a comparative analysis of the electronic properties of Cs2PtX6 (X = Cl, Br, I), we found that the substitutional doping of halogen ions can effectively adjust the bandgap and show an obvious change trend. The present study may demonstrate an effective theoretical guidance for preparing lead‐free all‐inorganic perovskite solar cell materials with appropriate bandgap and excellent stability.

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“…[23] In addition, the DFT and TDDFT methods have been applied to illustrate the structural, electronic, and optical properties of the inorganic solar perovskites XPbBr 3 (X = Li or Na). [24] Moreover, the Monte Carlo study has been conducted to underline the critical behavior of several double perovskites including: Sr 2 VMoO 6 , [25] Sr 2 CrIrO 6 , [26] Ba 2 NiUO 6 , [27] Sr 2 RuHoO 6 , [28] Lu 2 MnCoO 6 , [29] and Bi 2 FeCrO 6 . [30] As far as we know, no theoretical or experimental research has been done to date on the physical properties of the ScBiTe 3 .…”

Section: Introductionmentioning

confidence: 99%

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

Benyoussef,

Jabar,

Bahmad

2023

Cryst. Res. Technol.

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Using first‐principles density‐functional theory (DFT), this study thoroughly investigates the effects of biaxial and uniaxial tensile strains on the electronic, optical, and thermoelectric properties of the perovskite ScBiTe3. This latter compound is a semiconductor material, according to its electronic band structures, with an indirect bandgap value of 0.891 eV. Additionally, the bandgap of each structure exhibits a decreasing tendency under compressive strain and an increasing trend under tensile strain, and the bandgap changes from indirect to direct bandgap when the tensile strain is applied along the a and b directions. Due to their band properties, these materials have excellent absorption ability in the visible region, as evidenced by optical properties like dielectric functions, absorption coefficients, and electron loss functions. It is found that the highest value of the power factor (PF) is 4.1 × 1011 W−1K−2s−1 and the highest value of the figure of merit (ZT) is 0.84. Such values are obtained for the specific strain value of 10% strain along the “a” and “b” directions. This confirms that this material can be a potential candidate for thermoelectric device applications.

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Magnetic properties of double perovskite Sr2RuHoO6: Monte Carlo Simulation

Cited by 48 publications

References 19 publications

Magnetic Properties and Mössbauer Study of Perovskite LaFeO₃ and LaFe_0.5Cr_0.5O₃

Magnetic Properties and Mössbauer Study of Perovskite LaFeO₃ and LaFe_0.5Cr_0.5O₃

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

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Magnetic properties of double perovskite Sr2RuHoO6: Monte Carlo Simulation

Cited by 48 publications

References 19 publications

Magnetic Properties and Mössbauer Study of Perovskite LaFeO3 and LaFe0.5Cr0.5O3

Magnetic Properties and Mössbauer Study of Perovskite LaFeO3 and LaFe0.5Cr0.5O3

DFT study of X‐site ion substitution doping of Cs 2 PtX 6 on its structural and electronic properties

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe3 Compound

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Magnetic Properties and Mössbauer Study of Perovskite LaFeO₃ and LaFe_0.5Cr_0.5O₃

Magnetic Properties and Mössbauer Study of Perovskite LaFeO₃ and LaFe_0.5Cr_0.5O₃

DFT study of X‐site ion substitution doping of Cs ₂ PtX ₆ on its structural and electronic properties

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound