First-principle calculations of magnetic properties of Ho_(6)(Fe,Mn)Bi_(2)compounds  

作　　者：Angel J.Garcia-Adeva Estibaliz Apinaniz Aritz Herrero Ivan R.Aseguinolaza Alberto Oleaga 

机构地区：[1]Departamento de Fisica Aplicada,Escuela de Ingenieria de V itoria-Gasteiz,Universidad del Pais V asco UPV/EHU,01006 V itoria-Gasteiz,Spain [2]Departamento de Fisica Aplicada,Escuela de Ingenieria de Bilbao,Universidad del Pais V asco UPV/EHU,48013 Bilbao,Spain

出　　处：《Rare Metals》2024年第11期6034-6047,共14页稀有金属（英文版）

基　　金：financially supported by Departamento de Educacion del Gobierno Vasco(No.IT1430-22)。

摘　　要：The magnetic properties of Ho_(6)MnBi_(2)and Ho_(6)FeBi_(2)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.

关 键 词：Intermetallic compounds Rare earths Magnetic properties Magnetocaloric effect Density functional theory Heisenberg model 

分 类 号：TB64[一般工业技术—制冷工程]