Electronic structure of La2 CuO4 in the T and T′ crystal structures using dynamical mean field theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 13, 2009, Pages

  Das, Hena ^a   Saha Dasgupta, Tanusri ^a  

^a S N BOSE NATIONAL CENTRE FOR BASIC SCIENCES   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 66149168827     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.134522     Document Type: Article

References (27)

1. E. Dagotto, Rev. Mod. Phys. 66, 763 (1994). 10.1103/RevModPhys.66.763
2. J. G. Bednorz and K. A. Müller, Z. Phys. B: Condens. Matter 64, 189 (1986). 10.1007/BF01303701
3. A. Sawa, M. Kawasaki, H. Takagi, and Y. Tokura, Phys. Rev. B 66, 014531 (2002). 10.1103/PhysRevB.66.014531
4. M. Naito and M. Hepp, Jpn. J. Appl. Phys., Part 1 39, L485 (2000). 10.1143/JJAP.39.L485
5. Y. Tokura, H. Takagi, and S. Uchida, Nature (London) 337, 345 (1989) 10.1038/337345a0
6. J. T. Markert, E. A. Early, T. Bjornholm, S. Ghamaty, B. W. Lee, J. J. Neumeier, R. D. Price, C. L. Seaman, and M. B. Maple, Physica C 158, 178 (1989). 10.1016/0921-4534(89)90314-6
7. A. Tsukada, Y. Krockenberger, M. Noda, H. Yamamoto, D. Manske, L. Alff, and M. Naito, Solid State Commun. 133, 427 (2005). 10.1016/j.ssc.2004.12.011
8. P. G. Radaelli, J. D. Jorgensen, A. J. Schultz, B. A. Hunter, J. L. Wagner, F. C. Chou, and D. C. Johnston, Phys. Rev. B 48, 499 (1993) 10.1103/PhysRevB.48.499
9. H. Sato and M. Naito, Physica C 274, 221 (1997). 10.1016/S0921-4534(96) 00675-2
10. P. W. Anderson, Science 235, 1196 (1987). 10.1126/science.235.4793.1196
11. Y. Tokura, H. Takagi, and S. Uchida, Nature (London) 337, 345 (1989). 10.1038/337345a0
12. A. Tsukada, T. Greibe, and M. Naito, Phys. Rev. B 66, 184515 (2002). 10.1103/PhysRevB.66.184515
13. O. K. Andersen, Phys. Rev. B 12, 3060 (1975). 10.1103/PhysRevB.12.3060
14. Three different empty spheres have been used to achieve the space filling with a choice of sphere radii at La, Cu, and O sites as 1.7, 1.2, and 1.1, respectively.
15. The obtained band structure in T′ structure is found to be similar to that of reported band structure of isostructural Nd2 CuO4 by S. Massidda, N. Hamada, Jaejun Yu, and A. J. Freeman, Physica C 157, 571 (1989). 10.1016/0921-4534(89)90287-6
16. N. P. Armitage, F. Ronning, D. H. Lu, C. Kim, A. Damascelli, K. M. Shen, D. L. Feng, H. Eisaki, Z.-X. Shen, P. K. Mang, N. Kaneko, M. Greven, Y. Onose, Y. Taguchi, and Y. Tokura, Phys. Rev. Lett. 88, 257001 (2002). 10.1103/PhysRevLett.88.257001
17. F. C. Zhang and T. M. Rice, Phys. Rev. B 37, 3759 (1988). 10.1103/PhysRevB.37.3759
18. O. K. Andersen and T. Saha-Dasgupta, Phys. Rev. B 62, R16219 (2000), and references therein. 10.1103/PhysRevB.62.R16219
19. E. Pavarini, I. Dasgupta, T. Saha-Dasgupta, O. Jepsen, and O. K. Andersen, Phys. Rev. Lett. 87, 047003 (2001). 10.1103/PhysRevLett.87.047003
20. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996). 10.1103/RevModPhys.68.13
21. J. E. Hirsch and R. M. Fye, Phys. Rev. Lett. 56, 2521 (1986). 10.1103/PhysRevLett.56.2521
22. M. Jarrell and J. E. Gubernatis, Phys. Rep. 269, 133 (1996). 10.1016/0370-1573(95)00074-7
23. W. Heitler and F. London, Z. Phys. 44, 455 (1927). 10.1007/BF01397394
24. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Phys. Rev. B 39, 1708 (1989). 10.1103/PhysRevB.39.1708
25. A. Comanac, L. D. Medici, M. Capone, and A. J. Millis, Nat. Phys. 4, 287 (2008). 10.1038/nphys883
26. F. Ducastelle, Order and Phase Stability in Alloys, Cohesion and Structure, edited by, F. R. de Boer, and, D. G. Pettifor, (North-Holland, Amsterdam, 1991), Vol. 3.
27. Antiferromagnetic LDA+U calculations for T′ -structured La2 CuO4 gave rise to a small energy gap of 0.1 eV, compared to energy gap of 1.8 eV for T -structured La2 CuO4. LDA+U approach which does not take into account the dynamical fluctuation effect tend to overestimate the insulating solution.