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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.
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Keywords:
- multi-band Hubbard model /
- slave-boson /
- Mott transition /
- NaxCoO2
[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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[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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