| LMTO法研究NdFe10M2的电子结构与磁性能 |
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| 引用本文： | 祁守仁,黄晓东.LMTO法研究NdFe10M2的电子结构与磁性能[J].中国稀土学报,1999,17(1):36-41. |
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| 作者姓名： | 祁守仁 黄晓东 |
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| 作者单位： | 华中师范大学物理系!武汉，430079，华中师范大学物理系!武汉，430079，华中师范大学物理系!武汉，430079，华中师范大学物理系!武汉，430079，华中师范大学物理系!武汉，430079 |
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| 摘 要： | 采用能带论中线性Ｍｕｆｆｉｎ－ｔｉｎ轨道方法，计算了ＮｄＦｅ１０Ｍ２（Ｍ＝Ｔｉ，Ｖ，Ｃｒ，Ｍｎ，Ｍｏ，Ｗ）及渗Ｎ和Ｃ原子后材料的电子结构，得到了相应的总体态密度和各晶位的局域态密度，并由净自旋数得出了相应的磁矩及其变化，计算值与实验值相符合。
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| 关 键 词： | 电子结构 磁性能 稀土 钕 稀土永磁材料 铁 |
Studies of Electronic Structure and Magnetic Properties of NdFe_(10)M_2(M=Ti,V,Cr,Mn,Mo,W)Compounds by LMTO Method |
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| Qi Shouren, Huang Xiaodong, Huang Xintang, Ding Xiaoxia, Gan Zhongwei.Studies of Electronic Structure and Magnetic Properties of NdFe_(10)M_2(M=Ti,V,Cr,Mn,Mo,W)Compounds by LMTO Method[J].Journal of the Chinese Rare Earth Society,1999,17(1):36-41. |
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| Authors: | Qi Shouren Huang Xiaodong Huang Xintang Ding Xiaoxia Gan Zhongwei |
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| Abstract: | The electronic structure of NdFe10M2(M = Ti, V, Cr, Mn, Mo, M ) compounds was obtained by the LMTO(linear Muffin-tin orbit) method, and the micro magnetic properties wereexamined through the total density of state(TDOS) and the local density of state(DOS). Theacts suggest that the two mechanisms, which are responsible for variation in magnetic moments of NdFe10M2 with interstitial N(or C) atoms. The volume expansion leads to the enhanCement of Fe-Fe exchange interaction at 8i and 8f site, with the result that the magneticmoments at both the sites increase, meanwhile, the magnetic moments at 8j site decreases dueto the hydridization between 3d(Fe) and 2p(N or C) orbits. |
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| Keywords: | Rare earths LMTO method Permanent material |
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