Theoretical Studies on the Electronic Properties of R_2M_(14)B (R = Lanthanides from La to Lu;M = Mn,Fe, Co,and Ni) |
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| Authors: | RAO Shuang LIN Chen-Sheng HE Zhang-Zhen CHAI Guo-Liang |
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| Affiliation: | State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences(CAS),Fuzhou 350002,China;College of Chemistry,Fuzhou University,Fuzhou 350108,China;State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences(CAS),Fuzhou 350002,China;Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China;State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences(CAS),Fuzhou 350002,China |
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| Abstract: | To search for an alternative for Nd_2Fe_(14)B, we have studied the electronic structures of R_2M_(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_2M_(14)B compounds to provide systematic and reliable results for explaining the origination of magnetism, which is important for further development of Nd_2Fe_(14)B based magnet materials. |
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