Theoretical Studies on the Electronic Properties of R_2M_(14)B (R = Lanthanides from La to Lu;M = Mn,Fe, Co,and Ni)

To search for an alternative for Nd₂Fe₁₄B,we have studied the electronic structures of R₂M₁₄B compounds,where R stands for rare-earth element and M for Mn,Fe,Co and Ni.By density functional theory(DFT),we discuss the atomic coordination environment and partial density of states(PDOS)in detail,with the emphasis on the interaction between the six kinds of M sites and the R atoms.We systemically calculated the electronic structures of sixty R₂M₁₄B compounds to provide systematic and reliable results for explaining the origination of magnetism,which is important for further development of Nd₂Fe₁₄B based magnet materials.     

Density Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd_2Fe_(14)B Compound

To search for proper alternatives to improve the magnetic properties of Nd₂Fe₁₄B,using first-principles density functional theory calculations we have systematically studied the R₂M₁₄B(R=lanthanides from La to Lu;M=Mn,Fe,Co,and Ni)compounds with the isomorphic structure of Nd₂Fe₁₄B.The results show that for rare-earth elements,Pr is the most suitable choice for considering as an alternative of Nd.As for the substitution of Fe in Nd₂Fe₁₄ B by other transition-metal elements,Co is much more suitable than Mn and Ni because the latter two result in too significant reduction of the magnetic moment.