Efficient tight-binding approach for the study of strongly correlated systems

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 15, 2007, Pages

  Sanna, Simone ^a,b   Hourahine, B ^c   Gerstmann, U ^d   Frauenheim, Th ^b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b UNIVERSITY OF BREMEN   (Germany)

^c UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^d UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35648976571     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.155128     Document Type: Article

References (75)

1. C. G. Duan, R. F. Sabiryanov, W. N.Mei, P. A. Dowben, S. S. Jaswal, and E. Y. Tsymbal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/ 31/315220 19, 315220 (2007).
2. F. Aryasetiawan and O. Gunnarson, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/61/3/002 61, 237 (1998).
3. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
4. A. Svane and O. Gunnarsson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.1148 65, 1148 (1990).
5. B. Hourahine, B. Aradi, and T. Frauenheim (unpublished).
6. T. Frauenheim, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/313 14, 3015 (2002).
7. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.3865 58, 3865 (1998);
8. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.12836 55, 12836 (1997).
9. A. Filippetti and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.125109 67, 125109 (2003).
10. A. G. Petukhov, W. R. L. Lambrecht, and B. Segall, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.4324 53, 4324 (1996).
11. S. Nishio, T. Nakagawa, T. Arakawa, N. Tomioka, T. A. Yamamoto, T. Kusunose, K. Niihara, T. Numazawa, and K. Kamiya, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2158689 99, 08K901 (2006).
12. T. Nakagawa, T. Arakawa, K. Sako, N. Tomioka, T. A. Yamamoto, T. Kusunose, K. Niihara, K. Kamiya, and T. Numazawa, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2005.04.061 408, 191 (2006).
13. A. J. Steckl, J. Heikenfeld, D. S. Lee, and M. Garter, Mater. Sci. Eng., B MSBTEK 0921-5107 10.1016/S0921-5107(00)00745-5 B81, 97 (2001).
14. G. M. Dalpian and Su-Huai Wei, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.115201 72, 115201 (2005).
15. S. Dhar, O. Brandt, M. Ramsteiner, V. F. Sapega, and K. H. Ploog, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.037205 94, 037205 (2005).
16. M. Haugk, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521- 3951(200001)217:1<473::AID-PSSB473>3.0.CO;2-N 217, 473 (2000).
17. M. Elstner, Th. Frauenheim, E. Kaxiras, G. Seifert, and S. Suhai, Phys. Status Solidi B PSSBBD 0370-1972 217, 375 (2000).
18. A. Sieck, Ph.D. thesis, Universität Paderborn, 2001.
19. E. Rauls, Ph.D. thesis, Universität Paderborn, 2003.
20. D. Porezag, Th. Frauenheim, Th. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.12947 51, 12947 (1995).
21. J. Widany, Th. Frauenheim, Th. Köhler, M. Sternberg, D. Porezag, G. Jungnickel, and G. Seifert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53. 4443 53, 4443 (1996).
22. J. Elsner, R. Jones, M. I. Heggie, P. K. Sitch, M. Haugk, Th. Frauenheim, S. Oberg, and P. R. Briddon, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58. 12571 58, 12571 (1998).
23. J. Elsner, M. Haugk, J. Jungnickel, and Th. Frauenheim, J. Mater. Chem. JMACEP 0959-9428 10.1039/jm9960601649 6, 1649 (1996).
24. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
25. C. Köhler, G. Seifert, and Th. Frauenheim, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2004.03.034 309, 23 (2005).
26. O. A. Vydrov, G. E. Scuseria, J. P. Perdew, A. Ruzsinszky, and G. I. Csonka, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2176608 124, 094108 (2006).
27. 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).
28. M. T. Czyżyk and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14211 49, 14211 (1994).
29. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyżyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.16929 48, 16929 (1993).
30. 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).
31. D. A. Papaconstantopoulos and C. S. Hellberg, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.029701 89, 029701 (2002).
32. 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).
33. M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.045110 73, 045110 (2006).
34. C. D. Pemmaraju, T. Archer, D. Sanchez-Portal, and S. Sanvito, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.045101 75, 045101 (2007).
35. J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983).
36. L. J. Sham and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983).
37. C. M. Aerts, P. Strange, M. Horne, W. M. Temmerman, Z. Szotek, and A. Svane, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.045115 69, 045115 (2004).
38. Z. Szotek, W. M. Temmerman, A. Svane, L. Petit, P. Strange, G. M. Stocks, D. Ködderitzsch, W. Hergert, and H. Winter, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/48/015 16, S5587 (2004).
39. C. G. Duan, R. F. Sabiryanov, J. Liu, W. N. Mei, P. A. Dowben, and J. R. Hardy, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1851692 97, 10A915 (2005).
40. G. Busch, P. Junod, O. Vogt, and F. Hulliger, Phys. Lett. PHLTAM 0031-9163 10.1016/0031-9163(63)90228-2 6, 79 (1963).
41. O. Vogt and K. Mattenberger, J. Alloys Compd. JALCEU 0925-8388 10.1016/0925-8388(94)09005-X 223, 226 (1995).
42. Ralph W. G. Wyckoff, Crystal Structures (Krieger, Malabar, FL, 1982), Vol. 1.
43. W. M. Temmerman, Z. Szotek, A. C. Jenkins, A. Svane, H. Winter, S. V. Beiden, and G. A. Gehring, in Magnetism and Electronic Correlations in Local Moment Systems: Rare Earth Elements and Compounds, edited by, M. Donath,,, P. A. Dowben,, and, W. Nolting,, Proceedings of Magnetism and Electronic Correlations in Local-Moment Systems: Rare-Earth Elements and Compounds, Berlin, Germany, 1998 (World Scientific, Singapore, 1998), pp. 21-33.
44. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
45. B. Hourahine, S. Sanna, B. Aradi, C. Köhler, and Th. Frauenheim, Physica B PHYBE3 0921-4526 10.1016/j.physb.2005.12.130 376, 512 (2006).
46. Z. Huang, L. Ye, Z. Q. Yang, and X. Xie, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.12786 61, 12786 (2000).
47. J.-S. Filhol, R. Jones, M. J. Shaw, and P. R. Briddon, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1710710 84, 2841 (2004).
48. P. Dorembos and E. van der Kolk, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2336716 89, 061122 (2006).
49. A. Svane, N. E. Christensen, L. Petit, Z. Szotek, and W. M. Temmerman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.165204 74, 165204 (2006).
50. J. T. Torvik, R. J. Feuerstein, J. I. Pankove, C. H. Qiu, and F. Namavar, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.116892 69, 2098 (1996).
51. P. H. Citrin, P. A. Northrup, R. Birckhahn, and A. J. Steckl, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126499 76, 2865 (2000).
52. D. S. Lee, J. Heikenfeld, R. Birkhan, M. Garter, B. K. Lee, and A. J. Stekl, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126084 76, 1525 (2000).
53. A. J. Stekl, J. Heikenfeld, D. S. Lee, and M. Garter, Mater. Sci. Eng., B MSBTEK 0921-5107 10.1016/S0921-5107(00)00745-5 81, 97 (2001).
54. J. M. Zavada, S. X. Jin, N. Nepal, J. Y. Lin, H. X. Jiang, P. Chow, and B. Hertog, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1647271 84, 1061 (2004).
55. M. Thaik, U. Hömmerich, R. N. Schwartz, R. G. Wilson, and J. M. Zavada, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.120165 71, 2641 (1997).
56. S. F. Song, W. D. Chen, J. Zhu, and C. C. Hsu, J. Cryst. Growth JCRGAE 0022-0248 10.1016/j.jcrysgro.2004.01.056 265, 78 (2004).
57. U. Wahl, E. Alves, K. Lorenz, J. G. Correia, T. Monteiro, B. de Vries, A. Vantomme, and R. Vianden, Mater. Sci. Eng., B MSBTEK 0921-5107 10.1016/j.mseb.2003.08.031 105, 132 (2003).
58. V. Glukhanyuk, H. Przybylińska, A. Kozanecki, and W. Lantsch, Phys. Status Solidi A PSSABA 0031-8965 10.1002/pssa.200303978 201, 195 (2004).
59. V. Katchkanov, J. F. W. Mosselmans, K. P. O'Donnel, E. Nogales, S. Hernandez, R. W. Martin, A. J. Stekl, and D. S. Lee, Opt. Mater. (Amsterdam, Neth.) OMATET 0925-3467 10.1016/j.optmat.2005.09.023 28, 785 (2006).
60. S. Sanna, B. Hourahine, Th. Gallauner, and Th. Frauenheim, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp070173b 111, 5671 (2007).
61. H. Bang, S. Morishima, Z. Li, K. Akimoto, M. Nomura, and E. Yagi, J. Cryst. Growth JCRGAE 0022-0248 237-239, 1027 (2002).
62. P. Blaha, K. Schwarz, G. Madsen, D. Kavasnicka, and J. Luitz, WIEN2K, Institute of Materials Chemistry, TU Vienna.
63. K. P. O'Donnell, and B. Hourahine, Eur. Phys. J.: Appl. Phys. EPAPFV 1286-0042 10.1051/epjap:2006122 36, 91 (2006).
64. M. Kotzian, N. Rösch, and M. C. Zerner, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01118562 81, 201 (1992).
65. U. von Barth and L. Hedin, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/5/13/012 5, 1629 (1972).
66. W. Kohn and L. P. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
67. T. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Shuai, and R. Scholz, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/(SICI)1521-3951(200001)217:1<41::AID-PSSB41>3.0.CO;2-V 217, 41 (2000).
68. V. Heera, G. Seifert, and P. Ziesche, J. Phys. B JPAMA4 0022-3700 10.1088/0022-3700/17/4/008 17, 519 (1984).
69. J. C. Slater and G. F. Koster, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.94.1498 94, 1498 (1954).
70. K. Lendi, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.9.2433 9, 2433 (1974).
71. A. V. Podolskiy and P. Vogl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.233101 69, 233101 (2004).
72. M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.7260 58, 7260 (1998).
73. D. J. Chadi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.43.43 43, 43 (1979).
74. C. Köhler, G. Seifert, and Th. Frauenheim, Chem. Phys. CMPHC2 0301-0104 23, 309 (2005).
75. C. Köhler, B. Hourahine, G. Seifert, M. Sternberg, and T. Frauenheim, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp068802p 111, 5622 (2007).