Theoretical Studies on the Electronic Properties of R_(2)M_(14)B(R=Lanthanides from La to Lu;M=Mn,Fe,Co,and Ni)  

作　　者：RAO Shuang LIN Chen-Sheng HE Zhang-Zhen CHAI Guo-Liang 饶霜;林晨升;何长振;柴国良(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;Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China)

机构地区：[1]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences(CAS),Fuzhou 350002,China [2]College of Chemistry,Fuzhou University,Fuzhou 350108,China [3]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第2期160-168,145,共10页结构化学（英文）

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)。

摘　　要：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.

关 键 词：partial density of states Nd_(2)Fe_(14)B density functional theory electronic structure 

分 类 号：TB34[一般工业技术—材料科学与工程]