First-principle calculations of magnetic properties of Ho6(Fe, Mn)Bi2 compounds

IF 9.6 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Rare Metals Pub Date : 2024-07-30 DOI:10.1007/s12598-024-02866-8

Angel J. Garcia-Adeva, Estibaliz Apiñaniz, Aritz Herrero, Ivan R. Aseguinolaza, Alberto Oleaga

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Abstract

The magnetic properties of Ho₆MnBi₂ and Ho₆FeBi₂ crystals are investigated by means of density functional theory. These materials are currently an active subject of research in the context of magnetic refrigeration applications since they exhibit a remarkable magnetocaloric effect. In this work, the equation of state, density of states and magnetic moments are calculated and compared with previous experimental results for these materials. Also, the Curie temperatures for the paramagnetic to ferromagnetic phase transition observed in these systems are calculated from first principles. All the calculated quantities are in reasonable agreement with experimental data, which suggests that density functional theory could provide a reliable framework to theoretically investigate the magnetic properties of intermetallic ternary compounds.

Graphical abstract

Abstract Image

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Ho6(Fe, Mn)Bi2 化合物磁性能的第一原理计算

通过密度泛函理论研究了 Ho6MnBi2 和 Ho6FeBi2 晶体的磁特性。这些材料目前是磁制冷应用领域中一个活跃的研究课题，因为它们表现出显著的磁致冷效应。本研究计算了这些材料的状态方程、状态密度和磁矩，并将其与之前的实验结果进行了比较。此外，还根据第一性原理计算了在这些系统中观察到的顺磁到铁磁相变的居里温度。所有计算量都与实验数据合理吻合，这表明密度泛函理论可以为金属间三元化合物磁性能的理论研究提供一个可靠的框架。

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来源期刊

Rare Metals 工程技术-材料科学：综合

CiteScore

12.10

自引率

12.50%

发文量

2919

审稿时长

2.7 months

期刊介绍： Rare Metals is a monthly peer-reviewed journal published by the Nonferrous Metals Society of China. It serves as a platform for engineers and scientists to communicate and disseminate original research articles in the field of rare metals. The journal focuses on a wide range of topics including metallurgy, processing, and determination of rare metals. Additionally, it showcases the application of rare metals in advanced materials such as superconductors, semiconductors, composites, and ceramics.