Hybrid DFT study of structural,electronic,magnetic and elastic properties of laves phase binary intermetallics RFe_(2)(R=La,Ce,Pr and Nd)  

作　　者：Murad Murad Zahid Ali Muhammad Idrees 

机构地区：[1]Centre for Computational Materials Science,Department of Physics,University of Malakand,Chakdara,Dir(Lower),18800,KP,Pakistan

出　　处：《Journal of Rare Earths》2023年第9期1367-1375,I0004,共10页稀土学报（英文版）

摘　　要：Hybrid density functional theory was used to investigate the structural,electronic,magnetic and elastic properties of the Laves phase binary intermetallics RFe_(2)(R=La,Ce,Pr and Nd) in C_(15) crystal structure.The calculated lattice constants of these materials are found in good agreement with the experiments.The band structures and density of states distribution confirm the metallic nature of all these intermetallics.The optimized energies in different magnetic phases and magnetic susceptibilities by postDFT treatments confirm that all the understudy compounds are ferromagnetic in nature.Elastic parameters were calculated from the cubic elastic coefficients C_(11),C_(12) and C_(44).The elastic properties reveal that these intermetallics are incompressible,ductile,elastically anisotropic and mechanically stable.Based on the metallic nature and ferromagnetic properties,it is expected that these intermetallics are suitable materials for spintronic technology.

关 键 词：INTERMETALLICS Laves phase Density functional theory Electronic band structures Magnetic properties Elastic properties 

分 类 号：TB34[一般工业技术—材料科学与工程] O469[理学—凝聚态物理]