Magneto-thermoelectric properties of Sr2YRuO6 double perovskite: An Ab initio calculations and Monte Carlo simulations

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-06-10 DOI:10.1016/j.chemphys.2025.112818

R. Masrour, G. Kadim

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引用次数: 0

Abstract

A theoretical investigation of the effect magnetocaloric, thermoelectric and magnetic properties of Sr₂YRuO₆ antiferromagnetic in the domain of the density functional theory using the linearized augmented plane-wave method and Monte Carlo simulations. From our calculations, electronic band structure calculations estimate that this compound is a narrow band gap 0.490 eV semiconductor with antiferromagnetic behavior. The total magnetic moment of the Ru atom was obtained and compared with the values obtained using experiment and theory. This compound has a low critical temperature, T_N = 26.21 K. The results obtained were in good agreement with the experimental ones. The maximum magnetic entropy changes and the specific heat are found to be, respectively, 9.23 J. K⁻¹.kg⁻¹ and 191 J.mol⁻¹ K⁻¹ for H = 6 T. In addition, the thermoelectric properties of our composite were studied as a function of temperature. This compound has an n-type semiconductor behavior with a high Seebeck coefficient. The high Seebeck coefficient and notable figure of merit position as promising candidates for thermoelectric devices, highlighting their applicability in sustainable energy technologies.

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Sr2YRuO6双钙钛矿的磁热电性质：从头计算和蒙特卡罗模拟

利用线性化增广平面波方法和蒙特卡罗模拟，在密度泛函理论领域对Sr2YRuO6反铁磁材料的磁热、热电和磁性进行了理论研究。从我们的计算中，电子能带结构计算估计该化合物是具有反铁磁行为的窄带隙0.490 eV半导体。得到了Ru原子的总磁矩，并与实验和理论计算结果进行了比较。该化合物具有较低的临界温度，TN = 26.21 K。所得结果与实验结果吻合较好。最大磁熵变化和比热分别为9.23 j K−1。此外，研究了复合材料的热电性能随温度的变化规律。该化合物具有高塞贝克系数的n型半导体特性。高塞贝克系数和显著的优点是热电器件的有前途的候选者，突出了它们在可持续能源技术中的适用性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.