O (N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 4, 2006, Pages

  Han, Myung Joon ^a   Ozaki, Taisuke ^b   Yu, Jaejun ^a  

^a Seoul National University   (South Korea)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33144468170     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.045110     Document Type: Article

References (67)

1. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
4. R. M. Martin, Electronic Stucture: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, England, 2004).
5. Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation, edited by, V. I. Anisimov, (Gordon and Breach, New York, 2000).
6. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
7. M. T. Czyzyk and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14211 49, 14211 (1994).
8. A. G. Petukhov, I. I. Mazin, L. Chioncel, and A. I. Lichtenstein, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.153106 67, 153106 (2003).
9. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982).
10. J. Hubbard, Proc. R. Soc. London, Ser. A PRLAAZ 1364-5021 281, 401 (1964).
11. A. Georges, G. Kotliar, W. Krauth, and M. J. Ronzenberg, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.68.13 68, 13 (1996), and references therein.
12. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/9/4/002 9, 767 (1997), and references therein.
13. W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.66.1438 66, 1438 (1991).
14. S. Goedecker and L. Colombo, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.73.122 73, 122 (1994).
15. G. Galli and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.69.3547 69, 3547 (1992).
16. X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10891 47, 10891 (1993);
17. M. S. Daw, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10895 47, 10895 (1993).
18. T. Ozaki and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.195126 64, 195126 (2001).
19. T. Ozaki (unpublished).
20. S. Goedecker, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.1085 71, 1085 (1999), and references therein.
21. O. F. Sankey and D. J. Niklewski, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3979 40, 3979 (1989).
22. J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.235111 64, 235111 (2001);
23. J. M. Soler, E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002), and references therein.
24. E. Anglada, J. M. Soler, J. Junquera, and E. Artacho, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.205101 66, 205101 (2002).
25. S. D. Kenny, A. P. Horsfield, and H. Fujitani, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.4899 62, 4899 (2000).
26. C. K. Gan, P. D. Haynes, and M. C. Payne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.205109 63, 205109 (2001).
27. J. D. Talman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84. 855 84, 855 (2000).
28. T. Ozaki, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.155108 67, 155108 (2003);
29. T. Ozaki and H. Kino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 195113 69, 195113 (2004);
30. T. Ozaki and H. Kino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1794591 121, 10879 (2004).
31. T. Ozaki and H. Kino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72. 045121 72, 045121 (2005).
32. A. B. Shick, A. I. Liechtenstein, and W. E. Pickett, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.10763 60, 10763 (1999).
33. O. Bengone, M. Alouani, P. Blochl, and J. Hugel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.16392 62, 16392 (2000).
34. See, for example, Z. Fang and K. Terakura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.020509 64, 020509 (R) (2000);
35. F. Zhou, C. A. Marianetti, M. Cococcioni, D. Morgan, and G. Ceder, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.201101 69, 201101 (R) (2004);
36. F. Zhou, M. Cococcioni, C. A. Marianetti, D. Morgan, and G. Ceder, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.235121 70, 235121 (2004);
37. M. Cococcioni and S. de Gironcoli, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035105 71, 035105 (2005).
38. H. Eschrig, K. Koepernik, and I. Chaplygin, J. Solid State Chem. JSSCBI 0022-4596 10.1016/S0022-4596(03)00274-3 176, 482 (2003).
39. W. E. Pickett, S. C. Erwin, and E. C. Ethridge, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.1201 58, 1201 (1998).
40. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1505 57, 1505 (1998).
41. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1740588 23, 1833 (1955).
42. O. K. Andersen, Z. Pawlowska, and O. Jepsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.5253 34, 5253 (1986).
43. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980);
44. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
45. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
46. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
47. P. E. Blochl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.5414 41, 5414 (1990).
48. Our DFT code, OpenMX, the primitive orbitals, and pseudopotentials ranging from H to Kr used in this study are available on a web site (http://staff.aist.go.jp/t-ozaki/) in the constitution of the GNU General Public Licence.
49. D. Kodderitzsch, W. Hergert, W. M. Temmerman, Z. Szotek, A. Ernst, and H. Winter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.064434 66, 064434 (2002).
50. S. V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406 93, 126406 (2004).
51. A. D. Becke and R. M. Dickson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.455005 89, 2993 (1988).
52. See, for example, P. Fulde, Electron Correlations in Molecules and Solids (Springer-Verlag, Berlin, 1991).
53. M. R. Castell, S. L. Dudarev, G. A. D. Briggs, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.7342 59, 7342 (1999).
54. A. Ohtomo and H. Y. Hwang, Nature (London) NATUAS 0028-0836 10.1038/nature02308 427, 423 (2004).
55. J. A. Borchers, M. J. Carey, R. W. Erwin, C. F. Majkrzak, and A. E. Berkowitz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.1878 70, 1878 (1993);
56. E. N. Abarra, K. Takano, F. Hellman, and A. E. Berkowitz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3451 77, 3451 (1996).
57. M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt, and E. Apra, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.5041 50, 5041 (1994).
58. K. Terakura, T. Oguchi, A. R. Williams, and J. Kübler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.30.4734 30, 4734 (1984).
59. R. N. Iskenderov, Sov. Phys. Solid State SPSSA7 0038-5654 10, 2031 (1969);
60. L. Messick, W. C. Walker, and R. Glosser, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.6.3941 6, 3941 (1972).
61. H. K. Bowen, J. Solid State Chem. JSSCBI 0022-4596 12, 355 (1975).
62. R. J. Powell and W. E. Spicer, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.2.2182 2, 2182 (1970).
63. G. A. Sawatzky and J. W. Allen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.53.2339 53, 2339 (1984).
64. S. Hufner, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(84) 90007-3 52, 793 (1984).
65. B. E. F. Fender, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1668855 48, 990 (1968).
66. H. A. Alperin, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.31.12 17, 12 (1962).
67. A. K. Cheetham and D. A. O. Hope, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.6964 27, 6964 (1983).