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采用第一性原理,在局域自旋密度近似LSDA及LSDA+U近似,对Ni4NdB化合物进行结构优化,计算体系晶格常数,电子结构和磁性能.结果表明,Ni4NdB为带隙很小的金属导体,存在Nd-Ni铁磁耦合,体系总磁矩由Nd原子局域磁矩提供.体系原子成键较为复杂,Nd原子与近邻Ni原子成金属键,Nd原子与近邻B原子成较强离子键,Ni原子与近邻Ni原子间存在间接交换相互作用.在U作用下,体系磁矩与Nd原子磁矩变化一致,Ni原子磁矩在2.75 eV呈现磁有序-磁有序崩溃转变
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关键词:
- 密度泛函理论 /
- 电子结构 /
- 磁性能 /
- 稀土过渡金属间化合物
The geometry optimization, the electronic and magnetic properties of the compound Ni4NdB are studied by using first-principles within the local spin-density approximation (LSDA) and the LSDA+U approximation. The results indicate that the system is a metallic conductor with very small band gap, and that the total magnetic moment is provided by the local Nd magnetic moment. The system has very complex bonding, where Nd atoms and the neighboring Ni atoms form metal bonding, also Nd atoms and the neighboring B atoms form the strong ionic banding, besides Ni atoms and the neighboring Ni atoms forming an indirect exchange interaction. Under coulomb interaction, the system magnetic moment is consistent with that of the local Nd atom, and the collapse of magnetic ordering in 2.75 eV happens to the local Ni magnetic moment.-
Keywords:
- density functional theory /
- electronic structure /
- magnetic property /
- rare earth-transition metal compound
[1] Larson P, Lambrecht W R L 2007 Phys. Rev. B 75 045114-1
[2] Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943
[3] Leuenberger F, Parge A, Felsch W 2005 Phys. Rev. B 72 014427-1
[4] Severin L, Gasche T 1993 Phys. Rev. B 48 13547
[5] Oesterreicher H, Parker F T 1984 J. Appl. Phys. 55 4334
[6] Zhang C W, Li H, Dong J M, Wang Y J, Pan F C, Guo Y Q, Li W 2005 Acta Phys. Sin. 54 1814 (in Chinese) [张昌文、李 华、 董建敏、王永娟、潘凤春、郭永权、李 卫 2005 54 1814]
[7] Zhang J H, Liu S, Gu F, Yang L J, Liu M 2006 Acta Phys. Sin. 55 2928 (in Chinese) [张加宏、刘 甦、顾 芳、杨丽娟、刘 楣 2006 55 2928]
[8] Gómez G, Cabeza G F, Belelli P G 2009 J. Magn. Magn. Mater. 321 3478
[9] Maria Pugaczowa-Michalska 2008 J. Magn. Magn. Mater. 320 2083
[10] P Jiji Thomas Joseph, Singh P P 2007 J. Magn. Magn. Mater. 309 144
[11] Bilonizhko N S, Krik B I, Kuz'ma 1982 Akad. Nauk Ukr. RSR, Ser. B: Geol., Khim. Biol. Nauki 21
[12] Alexandrov A S, Kaye G J 1999 J. Phys.: Condens. Matter 11 15
[13] He Zhiquan, He Wenwang 1990 J. Rare Eart. 8 145 (in Chinese) [黄智全、何文望 1990 中国稀土学报 8 145]
[14] Cinquini F, Giordano L, Pacchioni G 2006 Phys. Rev. B 74 165403-1
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[1] Larson P, Lambrecht W R L 2007 Phys. Rev. B 75 045114-1
[2] Anisimov V I, Zaanen J, Andersen O K 1991 Phys. Rev. B 44 943
[3] Leuenberger F, Parge A, Felsch W 2005 Phys. Rev. B 72 014427-1
[4] Severin L, Gasche T 1993 Phys. Rev. B 48 13547
[5] Oesterreicher H, Parker F T 1984 J. Appl. Phys. 55 4334
[6] Zhang C W, Li H, Dong J M, Wang Y J, Pan F C, Guo Y Q, Li W 2005 Acta Phys. Sin. 54 1814 (in Chinese) [张昌文、李 华、 董建敏、王永娟、潘凤春、郭永权、李 卫 2005 54 1814]
[7] Zhang J H, Liu S, Gu F, Yang L J, Liu M 2006 Acta Phys. Sin. 55 2928 (in Chinese) [张加宏、刘 甦、顾 芳、杨丽娟、刘 楣 2006 55 2928]
[8] Gómez G, Cabeza G F, Belelli P G 2009 J. Magn. Magn. Mater. 321 3478
[9] Maria Pugaczowa-Michalska 2008 J. Magn. Magn. Mater. 320 2083
[10] P Jiji Thomas Joseph, Singh P P 2007 J. Magn. Magn. Mater. 309 144
[11] Bilonizhko N S, Krik B I, Kuz'ma 1982 Akad. Nauk Ukr. RSR, Ser. B: Geol., Khim. Biol. Nauki 21
[12] Alexandrov A S, Kaye G J 1999 J. Phys.: Condens. Matter 11 15
[13] He Zhiquan, He Wenwang 1990 J. Rare Eart. 8 145 (in Chinese) [黄智全、何文望 1990 中国稀土学报 8 145]
[14] Cinquini F, Giordano L, Pacchioni G 2006 Phys. Rev. B 74 165403-1
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