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

• 来源期刊: 结构化学
• 年，卷（期）: 2021,（2）
• 所属期刊栏目: theoretical chemistry
• 页码范围: 160-168
• 页数: 9页
• 语种: 英文
• DOI: 10.14102/j.cnki.0254-5861.2011-2846

摘要

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.