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
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
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)].
YAO Kai-Lun;WANG Li-Qiang;LIU Zu-Li;ZOU Wei-Dong;LUO Shi-Jun;ZU Feng-Xia;ZHU Lin. Ab-Initio Study of Electronic Structure and Magnetic Properties of Pipz-H2[MnF4(HF2)][J]. 中国物理快报, 2003, 20(10): 1710-1713.
YAO Kai-Lun, WANG Li-Qiang, LIU Zu-Li, ZOU Wei-Dong, LUO Shi-Jun, ZU Feng-Xia, ZHU Lin. Ab-Initio Study of Electronic Structure and Magnetic Properties of Pipz-H2[MnF4(HF2)]. Chin. Phys. Lett., 2003, 20(10): 1710-1713.
2003, Vol. 20 
