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Theoretical investigation of electronic, magnetic and magnetocaloric properties of Bi25FeO40 compound
Phase Transitions ( IF 1.3 ) Pub Date : 2021-05-25 , DOI: 10.1080/01411594.2021.1931690
H. Jebari 1 , N. Tahiri 1 , M. Boujnah 2 , O. El Bounagui 1 , M. Taibi 3 , H. Ez-Zahraouy 1
Affiliation  

ABSTRACT

The electronic, magnetic and magnetocaloric properties of the Iron-Selenite Bi25FeO40 compound have been investigated using first-principles calculations and Monte Carlo simulations (MCs). It was found that Bi25FeO40 is a p-type semiconductor with an indirect bandgap of about 2.16 eV which is in good agreement with the previous experimental and theoretical results. The studied compound displays a ferromagnetic behaviour with a spin moment of the unit cell of about 4.06 μB. The Bi25FeO40 compound exhibits a weak ferromagnetic behaviour around TC = 271.96 K; this value is in good agreement with experimental results. In addition, it shows a magnetocaloric effect (MCE) around the Curie temperature (TC), with the maximum values of the magnetic entropy change (ΔSmMax) and relative cooling power (RCP) are 2.56 J.kg−1.K−1and 55.01 J/Kg, respectively, under applied an external magnetic field of h = 5.00 T. The good magnetocaloric properties reveal the applicability of Bi25FeO40 compound to the magnetic refrigeration around TC.



中文翻译:

Bi25FeO40化合物的电子、磁性和磁热特性的理论研究

摘要

已经使用第一性原理计算和蒙特卡罗模拟 (MC)研究了铁-亚硒酸盐 Bi 25 FeO 40化合物的电子、磁性和磁热特性。发现Bi 25 FeO 40是具有约2.16 eV的间接带隙的p型半导体,这与先前的实验和理论结果非常一致。所研究的化合物表现出铁磁行为,晶胞的自旋矩约为 4.06 μ B。Bi 25 FeO 40化合物在T C附近表现出弱铁磁行为 = 271.96 K;该值与实验结果非常吻合。此外,它显示了居里温度附近(一磁热效应(MCE)Ť Ç),用磁熵变的最大值(Δ一种X)在施加h  = 5.00 T的外部磁场下,相对冷却功率 (RCP) 分别为 2.56 J.kg -1 .K -1和 55.01 J/Kg 。良好的磁热性能表明 Bi 25 FeO 40的适用性复合到T C周围的磁制冷。

更新日期:2021-06-04
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