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민병일(B. I. Min),정윤희(Y. H. Jeong),양충진(C. J. Yang) 한국자기학회 1992 韓國磁氣學會誌 Vol.2 No.3
Electronic and magnetic propertis of the rare-earth permanent magnet, Nd₂Fe₁₄B, are investigated by performing self-consistent local density functional electronic structure calculations. Employing the LMTO (linearized muffin-tin orbital) band method, we have obtained the electronic band structures for both paramagnetic and ferromagnetic phases of Nd₂Fe₁₄B. Based on the energy band structures, we have studied various physical properties, such as electronic and magnetice structures, we have studied various physical properties, such as electronic and magnetic structures and the bonding effect between the rare-earth and transition metals. It is found that the boron atom substantially reduces the magnetic moment of neighboring Fe atoms through the hybridization interaction and that it plays an important role in stabilizing the structure. The average magnetic moment of Fe atoms in the ferromagnetic phase is estimated to be 2.15 μ_B. The Fe atom in the j2-site, which is located farthest from the B atom and surrounded by 12 Fe nearest neighbors, has the biggest magnetic moment (2.7 μ_B), while the Fe in the e-site, which interacts most strongly with B atoms, has the smallest magnetic moment (1.9 μ_B).
신소재 희토류 영구자석, Sm₂Fe17N₃ 화합물의 전자구조 연구
민병일(B. I. Min),양충진(C. J. Yang) 한국자기학회 1993 韓國磁氣學會誌 Vol.3 No.2
Electronic and magnetic properties of the novel rare-earth permanent magnet, Sm₂Fe_(17)N₃, are investigated by performing self-consistent local density functional electronic structure calculations. Employing the LMTO (Linearized Muffin-Tin Orbital) band method, we have obtained the electronic band structures for both paramagnetic and ferromagnetic phases of Sm₂Fe_(17)N₃. Based on the energy band structures, we have studied bonding effects among Sm, Fe, and N atom as well as electronic and magnetic structures. It is found that the N atom substantially reduces the magnetic moment of neighboring Fe atoms through the hybridization interaction and also plays a role in stabilizing the structure. the average magnetic moment of Fe atoms in the ferromagnetic phase of Sm₂Fe_(17)N₃ is estimated to be 2.33μ_B, which is ~8 % larger than the magnetic moment of Sm₂Fe_(17), 2.16μ_B. The Fe Ⅰ (c) atom, which is located farthest from the N atom and surrounded by 12 Fe nearest neighbors, has the largest magnetic moment (2.65μ_B), while the Fe Ⅲ (f), whose hybridization interaction with N atom is very strong, has the smallest magnetic moment(1.96μ_B).
LaCo₁₃ 희토류 - 전이금속 화합물의 전자기적 물성연구
민병일(B. I. Min),손진군(J. G. Sohn) 한국자기학회 1993 韓國磁氣學會誌 Vol.3 No.1
Electronic and magnetic propertis of the rare-earth transition metal compound, LaCo₁₃, are investigated by performing self-consistent local density functional LMTO (linearized muffin-tin orbital) band structure calculations for both paramagnetic and ferromagnetic phases of LaCo₁₃. The calculated magnetic moments for the two types of Co atoms, Co Ⅰ and Co Ⅱ, are 1.34 and 1.65μ_B, respectively. The average magnetic moment of Co atoms in the ferromagnetic phase of LaCo₁₃ is estimated to be 1.60 μ_B, which is in fairly good agreement with the experimental values, 1.56~1.68μ_B.
민병일(B. I. Min),장영록(Y. R. Jang) 한국자기학회 1991 韓國磁氣學會誌 Vol.1 No.1
In order to investigate electronic and magnetic properties of permanent magnets, we have performed self-consistent electronic structure calculations on compounds of rare-earth and transition metals, such as SmCo_5, NdB_6, NdFe_5, NdFe₄B. Employing the local density LMTO(linearized muffin tin orbital) band method, we have obtained the ground state parameters, such as band structures, density of states, Stoner parameters, and magnetic moments. We have also investigated interactions between d,f-electrons of Nd, Sm rare-earths and d-electrons of Fe, Co transition metals, and the s,p electrons of boron and explored effects of such interactions on the bonding mechanism and the electronic and magnetic structures in these rare-earth compounds.