多轨道Hubbard模型的隶玻色子数值算法研究

全亚民; 刘大勇; 邹良剑

doi:10.7498/aps.61.017106

摘要

通过综合模式搜索法、广义Lagrange乘子法、以及转轴法等多种数值方法, 建立了一套针对多轨道Hubbard模型隶玻色子解法的数值优化方法. 该数值方法能够在考虑晶场劈裂、轨道间跳跃以及真实能带结构基础上, 利用隶玻色子方法计算实际关联电子材料的性质. 首先利用该方法计算了两轨道体系的Mott金属-绝缘体转变性质, 得到了与目前已有工作一致的结果; 然后利用该方法讨论了Coulomb关联对三轨道体系NaxCoO2的影响. 结果表明: 在中间关联情况下由eg'轨道形成的六个小Fermi面消失, 原因是由于电子关联导致该轨道上的空穴数随U减少. 这些结果也证实了算法的正确性和有效性.

关键词:

Abstract

A numerical algorithm is proposed for multi-orbital slave-boson mean field approach through the integrating pattern search method, the generalized Lagrange multiplier method, and the Rosenbrock method. Since the crystal field splitting, inter-orbital hopping and realistic band structures can be considered, the proposed slave-boson mean field approach can be utilized to study realistic material. To validate our algorithm, the Mott transitions in twoorbital Hubbard models are studied with the elliptical density of states. The results are consistent with the reported ones available. Then we use this method to study the correlation effect on the three-orbital Hubbard model for NaxCoO2. It is shown that the six small Fermi surfaces constructed by the eg' orbital vanish in the intermediate Coulomb correlations. The physical reason is that the hole occupations of eg' orbital decrease with U increasing. All the calculated results verify the accuracy and the efficiency of our numerical algorithm.

Keywords:

作者及机构信息

1.
中国科学院固体物理研究所物质计算科学研究室, 合肥 230031

基金项目: 国家自然科学基金(批准号: 10874186, 1074257)和中国科学院知识创新工程青年人才领域专项前沿项目资助的课题.

Authors and contacts

1.
Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874186, 1074257), and the Main Direction of Knowledge Innovation Program of Chinese Academy of Sciences.

参考文献

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施引文献

[1]	Kotliar G, Ruckenstein A E 1986 Phys. Rev. Lett. 57 1362
[2]	Bünemann J, Gebhard F 2007 Phys. Rev. B 76 193104
[3]	Hasegawa H 1997 J. Phys. Soc. Jpn. 66 1391
[4]	Hasegawa H 1997 Phys. Rev. B 56 1196
[5]	Rüegg A, Indergand M, Pilgram S, Sigrist M 2005 Eur. Phys. J. B 48 55
[6]	Dai X, Kotliar G, Fang Z 2006 arXiv: 0611075v1 [cond-mat.str-el]
[7]	Rong Y, Si Q I 2010 arXiv: 1006.2337v2 [cond-mat.str-el]
[8]	Hassan S R Medici L D 2010 Phys. Rev. B 81 035106
[9]	Anisimov V I, Nekrasov I A, Kondakov D E, Rice T M, Sigrist M 2002 Eur. Phys. J. B 25 191
[10]	Jakobi E, Blümer N, Dongen P 1997 Phys. Rev. B 80 115109
[11]	Lechermann F 2009 Phys. Rev. Lett. 102 046403
[12]	Terasaki I, Sasago Y, Uchinokura K 1997 Phys. Rev. B 56 R12 685
[13]	Foo M L, Wang Y Y, Watauchi S, Zandbergen H W, He T, Cava R J, Ong N P 2004 Phys. Rev. Lett. 92 247001
[14]	Singh D J 2000 Phys. Rev. B 61 13397
[15]	Hasan M Z, Chuang Y-D, Qian D, Li Y W, Kong Y, Kuprin A, Fedorov A V, Kimmerling R, Rotenberg E, Rossnagel K, Hussain Z, Koh H, Rogado N S, Foo M L, Cava R J 2004 Phys. Rev. Lett. 92 246402
[16]	Hasan M Z, Qian D, Li Y, Fedorov A V, Chuang Y-D, Kuprin A P, Foo M L, Cava R J 2005 arxiv: 0501530v2 [cond-mat.str-el]
[17]	Zou L J, Wang J L, Zeng Z 2004 Phys. Rev. B 69 032505
[18]	Zhang P H, Luo W D, Crespi V H, Cohen M L, Louie S G 2004 Phys. Rev. B 70 085108
[19]	Zhou S, Meng G, Ding H, Lee P A, Wang Z Q 2005 Phys. Rev. Lett. 94 206401
[20]	Wang G T, Dai X, Fang Z 2008 Phys. Rev. Lett. 101 066403
[21]	Ishida H, Johannes M D, Liebsch A 2005 Phys. Rev. Lett. 94 196401
[22]	KorshunovMM, Eremin I, Shorikov A, Anisimov V I, Renner M, Brenig W 2010 Phys. Rev. B 75 094511
[23]	Zhuang J N, Liu Q M, Fang Z, Dai X 2010 Chin. Phys. B 19 087104

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