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Calculated Electronic Structure and Magnetic Properties of a New Ternary Rare-Eart h-Iron Nitride R2Fe17N3 |
| ZENG Zhi;ZHENG Qingqi;LA1 Wuyan+ |
| Institute of Solid State Physics, Academia Sinica, Hefei 230031
+Institute of Physics, Academia Sinica, Beijing 100080
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| Cite this article: |
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ZENG Zhi, ZHENG Qingqi, LA Wuyan+ 1992 Chin. Phys. Lett. 9 262-265 |
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Abstract Electronic structure and magnetic properties of a new permanent magnetic material R2Fe17N3(R=Sm or Nd) have been studied with self-consistent, spin polarized local spin density functional theory calculation. Several cluster models were used to study the electronic structure of this system. The location
of nitrogen atoms was determined by total energy calculation for clusters with various possible N sites in crystal. The distribution of electrons and the magnetic moments for four kinds ofinequivalent Fe atoms have been obtained. The s-d (s-f) exchange interaction for different Fe sites and Sm atoms was also evaluated. The role of nitrogen atoms in R2Fe17Nδ (δ=0.3) was discussed.
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| Keywords:
75.50.Gg
75.10.-b
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Published: 01 May 1992
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| PACS: |
75.50.Gg
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(Ferrimagnetics)
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75.10.-b
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(General theory and models of magnetic ordering)
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