Full orbital calculation scheme for materials with strongly correlated electrons

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 12, 2005, Pages

  Anisimov, V I ^a   Kondakov, D E ^a   Kozhevnikov, A V ^a   Nekrasov, I A ^a   Pchelkina, Z V ^a   Allen, J W ^b   Mo, S K ^b   Kim, H D ^c   Metcalf, P ^d   Suga, S ^e   Sekiyama, A ^e   Keller, G ^f   Leonov, I ^f   Ren, X ^f   Vollhardt, D ^f  

^a INSTITUTE OF METAL PHYSICS   (Russian Federation)

^b UNIVERSITY OF MICHIGAN   (United States)

^c Pohang University of Science and Technology (POSTECH)   (South Korea)

^d PURDUE UNIVERSITY   (United States)

^e OSAKA UNIVERSITY   (Japan)

^f UNIVERSITY OF AUGSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

STRONTIUM; VANADIUM DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CORRELATION ANALYSIS; DENSITY; ELECTRON; ENERGY; INTERMETHOD COMPARISON; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL; MOLECULAR INTERACTION; PARAMETER; SENSITIVITY ANALYSIS; SPECTRAL SENSITIVITY;

EID: 20044378383     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.125119     Document Type: Article

References (63)

1. G. H. Wannier, Phys. Rev. 52, 191 (1937).
2. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997);
3. N. Marzari, I. Souza, and D. Vanderbilt, Psi-k Newsletter 57, 112 (2003) [psi-k.dl.ac.uk/newsletters/News_57/Highlight_57.pdf].
4. Wei Ku, H. Rosner, W. E. Pickett, and R. T. Scalettar, Phys. Rev. Lett. 89, 167204 (2002).
5. D. Vollhardt, in Correlated Electron Systems, edited by V. J. Emery (World Scientific, Singapore, 1993), p. 57.
6. Th. Pruschke, M. Jarrell, and J. K. Freericks, Adv. Phys. 44, 187 (1995).
7. A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996).
8. G. Kotliar and D. Vollhardt, Phys. Today 57 (3), 53 (2004).
9. J. E. Hirsch and R. M. Fye, Phys. Rev. Lett. 56, 2521 (1986);
10. M. Jarrell, Phys. Rev. Lett. ibid. 69, 168 (1992);
11. M. Rozenberg, X. Y. Zhang, and G. Kotliar, Phys. Rev. Lett. ibid. 69, 1236 (1992);
12. A. Georges and W. Krauth, Phys. Rev. Lett. ibid. 69, 1240 (1992);
13. M. Jarrell, in Numerical Methods for Lattice Quantum Many-Body Problems, edited by D. Scalapino, (Addison-Wesley, Reading, MA, 1997).
14. V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. Kotliar, J. Phys.: Condens. Matter 9, 7359 (1997);
15. A. I. Lichtenstein and M. I. Katsnelson, Phys. Rev. B 57, 6884 (1998).
16. K. Held, I. A. Nekrasov, N. Blümer, V. I. Anisimov, and D. Vollhardt, Int. J. Mod. Phys. B 15, 2611 (2001);
17. K. Held, I. A. Nekrasov, G. Keller, V. Eyert, N. Blümer, A. K. McMahan, R. T. Scalettar, T. Pruschke, V. I. Anisimov, and D. Vollhardt, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marks, and A. Muramatsu, NIC Series No.10 (NIC Directors, Forschunszentrum Jülich, 2002), p. 175-209;
18. K. Held, I. A. Nekrasov, G. Keller, V. Eyert, N. Blumer, A. K. McMahan, R. T. Scalettar, Th. Pruschke, V. I. Anisimov, and D. Vollhardt, Psi-k Newsletter 56, 65 (2003) [psi-k.dl.ac.uk/newsletters/News_56/ Highlight_56.pdf];
19. A. I. Lichtenstein, M. I. Katsnelson, G. Kotliar, in Electron Correlations and Materials Properties, 2nd ed., edited by A. Gonis, Nicholis Kioussis, and Mikael Ciftan (Kluwer Academic/Plenum, New York, 2002), p. 428.
20. O. K. Andersen, Phys. Rev. B 12, 3060 (1975);
21. O. Gunnarsson, O. Jepsen, and O. K. Andersen, Phys. Rev. B ibid. 27, 7144 (1983).
22. L. F. Mattheiss and D. R. Hamann, Phys. Rev. B 33, 823 (1986).
23. The self-energy is, in general, a frequency-dependent, nonlocal quantity which describes the effect of interactions on the noninteracting Hamiltonian. Here it enters into the theory as the difference between the inverse matrix Green functions of the bath and the impurity, Eq. (38).
24. General properties of the Wannier functions have been investigated in Refs. 15-20 and 27-29.
25. G. F. Koster, Phys. Rev. 89, 67 (1953).
26. G. Parzen, Phys. Rev. 89, 237 (1953).
27. P. O. Löwdin, J. Chem. Phys. 18, 365 (1950).
28. G. G. Hall, Philos. Mag. 43, 338 (1952).
29. R. I. Blount, in Solid State Physics, edited by F. Seitz and D. Turnbull (Academic, New York, 1962), Vol. 13, p. 305.
30. W. Kohn, Phys. Rev. 115, 809 (1959).
31. W. Kohn and J. R. Onffroy, Phys. Rev. B 8, 2485 (1973).
32. W. Kohn, Phys. Rev. B 7, 4388 (1973).
33. W. Kohn, Phys. Rev. B 10, 382 (1974).
34. J. J. Gehr and W. Kohn, Phys. Rev. B 10, 448 (1974).
35. M. R. Geller and W. Kohn, Phys. Rev. B 48, 14 085 (1993).
36. P. W. Anderson, Phys. Rev. Lett. 21, 13 (1968).
37. J. Des Cloizeaux, Phys. Rev. 129, 554 (1963).
38. J. Des Cloizeaux, Phys. Rev. 135, A685 (1964).
39. J. Des Cloizeaux, Phys. Rev. 135, A698 (1964).
40. I. Schnell, G. Czycholl, and R. C. Albers, Phys. Rev. B 68, 245102 (2003).
41. O. K. Andersen and T. Saha-Dasgupta, Phys. Rev. B 62, R16 219 (2000).
42. Z. V. Pchelkina, D. E. Kondakov, I. V. Leonov, V. I. Anisimov, V. A. Gavrichkov, and S. G. Ovchinnikov, Phys. Met. Metallogr. (to be published).
43. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen, Phys. Rev. B 39, 1708 (1989);
44. V. I. Anisimov and O. Gunnarsson, Phys. Rev. B ibid. 43, 7570 (1991).
45. E. Pavarini, S. Biermann, A. Poteryaev, A. I. Lichtenstein, A. Georges, and O. K. Andersen, Phys. Rev. Lett. 92, 176403 (2004).
46. In the calculations performed in the present paper we assumed the position of the Fermi level to be unchanged when going from LDA to DMFT (QMC). It was found in previous investigations (Ref. 10) that this is a good approximation for vanadates.
47. W. Metzner and D. Vollhardt, Phys. Rev. Lett. 62, 324 (1989).
48. E. Müller-Hartmann, Z. Phys. B: Condens. Matter 74, 507 (1989);
49. Z. Phys. B: Condens. Matter 76, 211 (1989).
50. Ph. Lambin and J. P. Vigneron, Phys. Rev. B 29, 3430 (1984);
51. O. Jepsen and O. K. Andersen, Solid State Commun. 9, 1763 (1971);
52. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16 223 (1994).
53. h point group of symmetry for a cubic lattice.
54. Or nearly diagonal, if the symmetry is lowered by a relatively small distortion of the crystal structure.
55. H. L. Skriver, The LMTO Method, Springer Series on Solid State Science. No. 41 (Springer, NewYork, 1984).
56. I. A. Nekrasov, G. Keller, D. E. Kondakov, A. V. Kozhevnikov, Th. Pruschke, K. Held, D. Vollhardt, and V. I. Anisimov, cond-mat/0211508; A. Sekiyama, H. Fujiwara, S. Imada, H. Eisaki, S. I. Uchida, K. Takegahara, H. Harima, Y. Saitoh, and S. Suga cond-mat/0206471; A. Sekiyama, H. Fujiwara, S. Imada, S. Suga, H. Eisaki, S. I. Uchida, K. Takegahara, H. Harima, Y. Saitoh, I. A. Nekrasov, G. Keller, D. E. Kondakov, A. V. Kozhevnikov, Th. Pruschke, K. Held, D. Vollhardt, and V. I. Anisimov, Phys. Rev. Lett. 93, 156402 (2004).
57. A. Liebsch, Phys. Rev. Lett. 90, 096401 (2003).
58. K. Held, G. Keller, V. Eyert, V. I. Anisimov, and D. Vollhardt, Phys. Rev. Lett. 86, 5345 (2001).
59. V. Eyert, Int. J. Quantum Chem. 77, 1007 (2000) (Special Issue: Electronic Structure of Materials, edited by M. Defranceschi).
60. For a review on the maximum entropy method, see M. Jarrell and J. E. Gubernatis, Phys. Rep. 269, 133 (1996).
61. S.-K. Mo, J. D. Denlinger, H.-D. Kim, J.-H. Park, J. W. Allen, A. Sekiyama, A. Yamasaki, K. Kadono, S. Suga, Y. Saitoh, T. Muro, P. Metcalf, G. Keller, K. Held, V. Eyert, V. I. Anisimov, and D. Vollhardt, Phys. Rev. Lett. 90, 186403 (2004).
62. G. Keller, K. Held, V. Eyert, D. Vollhardt, and V. I. Anisimov, cond-mat/0402133.
63. 3.