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Abstract:
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 six kinds of M sites and the R atoms. We systemically calculated the electronic structure 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.
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CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN: 0254-5861
CN: 35-1112/TQ
Year: 2021
Issue: 2
Volume: 40
Page: 160-168
0 . 8 4 7
JCR@2021
5 . 9 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:117
JCR Journal Grade:4
CAS Journal Grade:3
Cited Count:
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 5
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