Dielectric constant of NiO and LDA+U

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 7, 2013, Pages

  Ye, Lin Hui ^a   Luo, Ning ^a   Peng, Lian Mao ^a   Weinert, M ^b   Freeman, A J ^c  

^a PEKING UNIVERSITY   (China)

^b UNIVERSITY OF WISCONSIN MILWAUKEE   (United States)

^c NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84874510303     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.075115     Document Type: Article

References (49)

1. X. Gonze, Ph. Ghosez, and R. W. Godby, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.4035 74, 4035 (1995).
2. S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko, E. J. Baerends, J. G. Snijders, B. Champagne, and B. Kirtman, Phys. Rev. Lett PRLTAO 0031-9007 10.1103/PhysRevLett.83.694 83, 694 (1999).
3. S. Kümmel, L. Kronik, and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.213002 93, 213002 (2004). (Pubitemid 40011377)
4. C. D. Pemmaraju, S. Sanvito, and K. Burke, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.121204 77, 121204 (R) (2008).
5. A. Ruzsinszky, J. P. Perdew, G. I. Csonka, G. E. Scuseria, and O. A. Vydrov, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.77.060502 77, 060502 (R) (2008).
6. T. Körzdörfer, M. Mundt, and S. Kümmel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.133004 100, 133004 (2008). (Pubitemid 351490849)
7. For various studies on the polarizability problem of molecular chains, see, for example, B. Champagne, E. A. Perpète, S. J. A. van Gisbergen, E.-J. Baerends, J. G. Snijders, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477731 109, 10489 (1998); (Pubitemid 128678486)
8. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1383587 115, 3540 (2001); (Pubitemid 32795665)
9. H. Sekino, Y. Maeda, M. Kamiya, and K. Hirao, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2428291 126, 014107 (2007); (Pubitemid 46068396)
10. F. A. Bulat, A. Toro-Labbé, B. Champagne, B. Kirtman, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926275 123, 014319 (2005); (Pubitemid 41037061)
11. B. Champagne, F. A. Bulat, W. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2388262 125, 194114 (2006); (Pubitemid 44867327)
12. N. T. Maitra, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1924599 122, 234104 (2005); (Pubitemid 41100392)
13. P. Mori-Sánchez, Q. Wu, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1630011 119, 11001 (2003);
14. B. Champagne, E. A. Perpète, D. Jacquemin, S. J. A. van Gisbergen, E.-J. Baerends, C. Soubra-Ghaoui, K. A. Robins, and B. Kirtman, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp993839d 104, 4755 (2000);
15. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.64.042506 64, 042506 (2001);
16. S. Kümmel, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2004.05. 018 201, 333 (2004). (Pubitemid 40256597)
17. O. V. Gritsenko, S. J. A. van Gisbergen, P. R. T. Schipper, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.62.012507 62, 012507 (2000).
18. R. W. Godby and L. J. Sham, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.1849 49, 1849 (1994).
19. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
20. J. P. Perdew, in Density Functional Methods in Physics, edited by, R. M. Dreizler, and, J. da Providencia, (Plenum, New York, 1985).
21. Y. Zhang and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476859 109, 2604 (1998). (Pubitemid 128678150)
22. J. D. Talman and W. F. Shadwick, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.14.36 14, 36 (1976).
23. See S. Kümmel and L. Kronic, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008), and references therein.
24. A. Akande and S. Sanvito, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.245114 82, 245114 (2010).
25. R. Armiento, S. Kümmel, and T. Körzdörfer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.165106 77, 165106 (2008).
26. C. Rödl, F. Fuchs, J. Furthmüller, and F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.235114 79, 235114 (2009).
27. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.44.943 44, 943 (1991).
28. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.R5467 52, R5467 (1995).
29. J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983).
30. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.16861 50, 16861 (1994).
31. H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.045108 82, 045108 (2010).
32. S. L. Adler, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.126.413 126, 413 (1962);
33. N. Wiser, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.129.62 129, 62 (1963).
34. A. Dal Corso, S. Baroni and R. Resta, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.49.5323 49, 5323 (1994).
35. Z. H. Levine and D. C. Allan, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.63.1719 63, 1719 (1989).
36. H. Ohldag, A. Scholl, F. Nolting, S. Anders, F. U. Hillebrecht, and J. Stöhr, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2878 86, 2878 (2001). (Pubitemid 32293407)
37. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.24.864 24, 864 (1981).
38. M. Weinert, G. Schneider, R. Podloucky, and J. Redinger, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/8/084201 21, 084201 (2009).
39. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 10.1139/p80-159 58, 1200 (1980).
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
41. N. D. Lang and W. Kohn, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.3.1215 3, 1215 (1970).
42. R. M. Martin and G. Ortiz, Phys. rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.1124 56, 1124 (1997).
43. E. S. Kadantsev and M. J. Stott, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.69.012502 69, 012502 (2004).
44. 0 (r) by the direct optimization process. The relevant numerical problems have been discussed by, for example, S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, and J. D. Talman, J. Chem. Phys. 0021-9606 10.1063/1.1381013 115, 1635 (2001); (Pubitemid 32715513)
45. F. A. Bulat, T. Heaton-Burgess, A. J. Cohen, and W. Yang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2800021 127, 174101 (2007). (Pubitemid 350075510)
46. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.30.2745 30, 2745 (1984).
47. C.-O. Almbladh and U. von Barth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.3231 31, 3231 (1985).
48. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
49. D. Hofmann, T. Körzdörfer, and S. Kümmel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.146401 108, 146401 (2012).