| Original Articles |
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Ab-Initio Study of Electronic Structure and Magnetic Properties of Pipz-H2[MnF4(HF2)] |
| YAO Kai-Lun1,2;WANG Li-Qiang1;LIU Zu-Li1;ZOU Wei-Dong1;LUO Shi-Jun1;ZU Feng-Xia1;ZHU Lin1 |
| 1Department of Physics and State Key Laboratory of Laser Technology, Huazhong University of Science and Technology, Wuhan 430074
2The International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015
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| Cite this article: |
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YAO Kai-Lun, WANG Li-Qiang, LIU Zu-Li et al 2003 Chin. Phys. Lett. 20 1710-1713 |
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Abstract The full-potential linearized augmented plane wave method was applied to study the electronic and the magnetic properties of the compound pipz-H2[MnF4(HF2)](pipz=piperazine). The band structure, the total density of states, the partial density of states and the electron density were calculated to explain the electronic and the magnetic properties of pipz-H2[MnF4(HF2)] in the ferromagnetic state. It is found that the magnetic moment of the molecule mainly comes from the Mn atoms with partial contribution from the F atoms. The symmetrical σ/σ bonds via H atoms along Mn-F-H-F-Mn chains and the weak direct-exchange interaction between F(2), F(3) and Mn atoms have effect on the electronic structure and the magnetism of pipz-H2[MnF4(HF2)].
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| Keywords:
31.15.Ar
71.20.-b
51.60.+a
61.82.Pv
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Published: 01 October 2003
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| PACS: |
31.15.Ar
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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51.60.+a
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(Magnetic properties)
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61.82.Pv
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(Polymers, organic compounds)
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