Citation: Shuang RAO, Chen-Sheng LIN, Zhang-Zhen HE, Guo-Liang CHAI. Theoretical Studies on the Electronic Properties of R₂M₁₄B (R = Lanthanides from La to Lu; M = Mn, Fe, Co, and Ni)[J]. Chinese Journal of Structural Chemistry, ;2021, 40(2): 160-168. doi: 10.14102/j.cnki.0254–5861.2011–2846 shu

Theoretical Studies on the Electronic Properties of R₂M₁₄B (R = Lanthanides from La to Lu; M = Mn, Fe, Co, and Ni)

Shuang RAO ^{a, b} ,
Chen-Sheng LIN ^{a, c} ,
Zhang-Zhen HE ^a ,
Guo-Liang CHAI ^a,,

a.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences (CAS), Fuzhou 350002, China
b.
College of Chemistry, Fuzhou University, Fuzhou 350108, China
c.
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China

Corresponding author: Guo-Liang CHAI, g.chai@fjirsm.ac.cn
Received Date: 13 April 2020
Accepted Date: 19 May 2020

Fund Project: the National Natural Science Foundation of China 21703248the Strategic Priority Research Program of the Chinese Academy of Sciences XDB20000000the STS program under cooperative agreement between Fujian Province and Chinese Academy of Sciences 2017T3004

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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.
- partial density of states,
- Nd₂Fe₁₄B,
- density functional theory,
- electronic structure
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Theoretical Studies on the Electronic Properties of R2M14B (R = Lanthanides from La to Lu; M = Mn, Fe, Co, and Ni)

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通讯作者: 陈斌, bchen63@163.com

Theoretical Studies on the Electronic Properties of R₂M₁₄B (R = Lanthanides from La to Lu; M = Mn, Fe, Co, and Ni)