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考虑Pr-4f及Ni-3d电子间的库仑作用U和交换作用J,采用局域自旋密度近似LSDA(Local spin-density approximation)及LSDA+U(在位库仑势)近似,对Ni4PrB化合物进行结构优化,并计算体系电子结构,能带结构和磁性能. 结果显示,Ni4PrB具备金属半导体性质,存在Pr-Ni铁磁耦合. U的引入对体系磁特性和结构稳定性有关键作用,加U前体系磁性来源为Ni原子磁矩,加U后体系磁性来源为Pr原子,且体系稳定性提高,U值的作用对于修正体系强关联有重要影响,可以合理描述由强关联和自旋排斥引发的排斥效应.
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关键词:
- 密度泛函理论 /
- 电子键结构 /
- 磁性能 /
- 稀土过渡金属间化合物
Considering the Coulomb potential and the exchange action, electronic structure, band structure and magnetic properties of the compound Ni4PrB within the local spin-density approximation (LSDA) and the LSDA+U approximation are studied through numerical simulation. The simulation results show that this system is a metallic semi-conductor and has Pr-Ni ferromagnetic coupling. The added Coulomb U effect can strongly affect magnetic properties and stable structure, and the total magnetic moment is provided by the local Ni magnetic moment before adding U effect, when the U effect is added to the system, the total magnetic moment is provided by the local Pr magnetic moment, and the system has a high structure stability. So U effect affects strongly the strong correlation, then it can describe reasonably the strong correlation and the exclusion effect caused by the spin exclusion.-
Keywords:
- density functional theory /
- electronic structure /
- magnetic property /
- rare earth-transition metal compound
[1] Lukas Severin, Gasche T 1993 Phys. Rev. B 48 13547
[2] Oesterreicher H, Parker F T 1984 J. Appl. Phys. 55 4334
[3] 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、 郭承权、 李 卫 2005 54 1814]
[4] 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]
[5] Kuzma Y B, Bilonizhko N S 1973 Kristallografiya 18 710
[6] Parthé E, Chabot B 1984 Elsevier, Amsterdam 6 Chapter 48
[7] Yu B, Kuz’ma, Bilonizhko N S 1974 Sov. Phys. Crystallogr 18 447
[8] Toliński T, Andrzejewski B, Kowalczyk A, Trybuly Z, Paszynski J 2003 J. Magn. Magn. Mater. 267 402
[9] Yi Y, Ding Z J, Li K, Tang Y J, Luo J S 2010 Acta Phys. Sin. 59 (in Chinese) [易 勇、 丁志杰、 李 恺、 唐永建、 罗江山 2010 59]
[10] Bilonizhko N S, Krik B I, Kuz'ma Yu B 1982 Akad. Nauk Ukr. RSR, Ser. B: Geol., Khim. Biol. Nauki 21
[11] Niihara K, Katayama Y, Yajima S 1973 Chem. Lett. 6 613
[12] Alexandrov A S, Kaye G J 1999 J. Phys.: Condens. Matter 11 15
[13] He Z Q, He W W 1990 J. Rare Eart. 8 145 (in Chinese)[黄智全、 何文望 1990中国稀土学报 8 145]
[14] Trygg J, Johansson B, Eriksson O 1995 Phys. Rev. Lett. 75 2871
[15] Nicolas G, Dorantes-Dávila J, Pastor G M 2006 Phys. Rev. B 74 014415
[16] Joseph B Mann, Atomic Structure Calculations I. Re-port La-3690 (Los Alamos Scientific Laboratory, 1967)
[17] Stoner E C 1939 Proc. Roy. Soc. A 169 339
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[1] Lukas Severin, Gasche T 1993 Phys. Rev. B 48 13547
[2] Oesterreicher H, Parker F T 1984 J. Appl. Phys. 55 4334
[3] 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、 郭承权、 李 卫 2005 54 1814]
[4] 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]
[5] Kuzma Y B, Bilonizhko N S 1973 Kristallografiya 18 710
[6] Parthé E, Chabot B 1984 Elsevier, Amsterdam 6 Chapter 48
[7] Yu B, Kuz’ma, Bilonizhko N S 1974 Sov. Phys. Crystallogr 18 447
[8] Toliński T, Andrzejewski B, Kowalczyk A, Trybuly Z, Paszynski J 2003 J. Magn. Magn. Mater. 267 402
[9] Yi Y, Ding Z J, Li K, Tang Y J, Luo J S 2010 Acta Phys. Sin. 59 (in Chinese) [易 勇、 丁志杰、 李 恺、 唐永建、 罗江山 2010 59]
[10] Bilonizhko N S, Krik B I, Kuz'ma Yu B 1982 Akad. Nauk Ukr. RSR, Ser. B: Geol., Khim. Biol. Nauki 21
[11] Niihara K, Katayama Y, Yajima S 1973 Chem. Lett. 6 613
[12] Alexandrov A S, Kaye G J 1999 J. Phys.: Condens. Matter 11 15
[13] He Z Q, He W W 1990 J. Rare Eart. 8 145 (in Chinese)[黄智全、 何文望 1990中国稀土学报 8 145]
[14] Trygg J, Johansson B, Eriksson O 1995 Phys. Rev. Lett. 75 2871
[15] Nicolas G, Dorantes-Dávila J, Pastor G M 2006 Phys. Rev. B 74 014415
[16] Joseph B Mann, Atomic Structure Calculations I. Re-port La-3690 (Los Alamos Scientific Laboratory, 1967)
[17] Stoner E C 1939 Proc. Roy. Soc. A 169 339
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