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

被引：2
作者：
Garcia-Adeva, Angel J. [1 ]
Apinaniz, Estibaliz [1 ]
Herrero, Aritz [1 ]
Aseguinolaza, Ivan R. [2 ]
Oleaga, Alberto [2 ]
机构：
[1] Univ Pais Vasco UPV EHU, Escuela Ingn Vitoria Gasteiz, Dept Fis Aplicada, Vitoria 01006, Spain
[2] Univ Pais Vasco UPV EHU, Escuela Ingn Bilbao, Dept Fis Aplicada, Bilbao 48013, Spain
来源：
RARE METALS | 2024年 / 43卷 / 11期
关键词：
Intermetallic compounds; Rare earths; Magnetic properties; Magnetocaloric effect; Density functional theory; Heisenberg model; DY; PSEUDOPOTENTIALS; HO6FEBI2; TABLE; MN; FE; LU; SB; HO; CO;
D O I：
10.1007/s12598-024-02866-8
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
引用
收藏
页码：6034 / 6047
页数：14
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