To search for an alternative for Nd_(2)Fe_(14)B,we have studied the electronic structures of R_(2)M_(14)B compounds,where R stands for rare-earth element and M for Mn,Fe,Co and Ni.By density functional theory(DFT),we ...To search for an alternative for Nd_(2)Fe_(14)B,we have studied the electronic structures of R_(2)M_(14)B 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 R_(2)M_(14)B compounds to provide systematic and reliable results for explaining the origination of magnetism,which is important for further development of Nd_(2)Fe_(14)B based magnet materials.展开更多
To search for proper alternatives to improve the magnetic properties of Nd_(2)Fe_(14)B,using first-principles density functional theory calculations we have systematically studied the R_(2)M_(14)B(R=lanthanides from L...To search for proper alternatives to improve the magnetic properties of Nd_(2)Fe_(14)B,using first-principles density functional theory calculations we have systematically studied the R_(2)M_(14)B(R=lanthanides from La to Lu;M=Mn,Fe,Co,and Ni)compounds with the isomorphic structure of Nd_(2)Fe_(14)B.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 Nd_(2)Fe_(14) 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.展开更多
基金supported by the National Natural Science Foundation of China(No.21703248)the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB20000000)the STS program under cooperative agreement between Fujian Province and Chinese Academy of Sciences(No.2017T3004)。
文摘To search for an alternative for Nd_(2)Fe_(14)B,we have studied the electronic structures of R_(2)M_(14)B 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 R_(2)M_(14)B compounds to provide systematic and reliable results for explaining the origination of magnetism,which is important for further development of Nd_(2)Fe_(14)B based magnet materials.
基金supported by the National Natural Science Foundation of China(No.21703248)the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB20000000)the STS program under cooperative agreement between Fujian Province and Chinese Academy of Sciences(No 2017T3004)。
文摘To search for proper alternatives to improve the magnetic properties of Nd_(2)Fe_(14)B,using first-principles density functional theory calculations we have systematically studied the R_(2)M_(14)B(R=lanthanides from La to Lu;M=Mn,Fe,Co,and Ni)compounds with the isomorphic structure of Nd_(2)Fe_(14)B.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 Nd_(2)Fe_(14) 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.
