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author:

Rao Shuang (Rao Shuang.) [1] | Lin Chen-Sheng (Lin Chen-Sheng.) [2] | He Zhang-Zhen (He Zhang-Zhen.) [3] | Chai Guo-Liang (Chai Guo-Liang.) [4]

Indexed by:

SCIE CSCD

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.

Keyword:

density functional theory electronic structure Nd2Fe14B partial density of states

Community:

  • [ 1 ] [Rao Shuang]Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China
  • [ 2 ] [Lin Chen-Sheng]Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China
  • [ 3 ] [He Zhang-Zhen]Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China
  • [ 4 ] [Chai Guo-Liang]Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China
  • [ 5 ] [Rao Shuang]Fuzhou Univ, Coll Chem, Fuzhou 350108, Peoples R China
  • [ 6 ] [Lin Chen-Sheng]Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China

Reprint 's Address:

  • [Chai Guo-Liang]Chinese Acad Sci, State Key Lab Struct Chem, Fujian Inst Res Struct Matter, Fuzhou 350002, Peoples R China

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Source :

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:

WoS CC 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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