Ab initio derivation of correlated superatom model for potassium loaded zeolite A

Journal of the Physical Society of Japan

Volumn 80, Issue 12, 2011, Pages

  Nohara, Yoshiro ^a,c   Nakamura, Kazuma ^a   Arita, Ryotaro ^a,b  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

Density functional theory; Magnetism; Maximally localized Wannier functions; Superatom model; Zeolite

Indexed keywords

EID: 82955235761     PISSN: 00319015     EISSN: 13474073     Source Type: Journal    
DOI: 10.1143/JPSJ.80.124705     Document Type: Article

References (38)

1. Y. Nozue, T. Kodaira, and T. Goto: Phys. Rev. Lett. 68 (1992) 3789.
2. Y. Nozue, T. Kodaira, S. Ohwashi, T. Goto, and O. Terasaki: Phys. Rev. B 48 (1993) 12253.
3. R. Arita, T. Miyake, T. Kotani, M. van Schilfgaarde, T. Oka, K. Kuroki, Y. Nozue, and H. Aoki: Phys. Rev. B 69 (2004) 195106.
4. K. Nakamura, T. Koretsune, and R. Arita: Phys. Rev. B 80 (2009) 174420.
5. O. F. Sankey, A. A. Demkov, and T. Lenosky: Phys. Rev. B 57 (1998) 15129.
6. R. Windiks and J. Sauer: Phys. Chem. Chem. Phys. 1 (1999) 4505;
7. R. Windiks and J. Sauer: J. Chem. Phys. 113 (2000) 5466.
8. G. K. H. Madsen, C. Gatti, B. B. Iversen, Lj. Damjanovic, G. D. Stucky, and V. I. Srdanov: Phys. Rev. B 59 (1999) 12359;
9. G. K. H. Madsen, B. B. Iversen, P. Blaha, and K. Schwarz: Phys. Rev. B 64 (2001) 195102;
10. G. K. H. Madsen and P. Blaha: Phys. Rev. B 67 (2003) 085107.
11. N. P. Blake, V. I. Srdanov, G. D. Stucky, and H. Metiu: J. Chem. Phys. 104 (1996) 8721;
12. N. P. Blake and H. Metiu: J. Chem. Phys. 109 (1998) 9977;
13. N. P. Blake and H. Metiu: J. Chem. Phys. 110 (1999) 7457.
14. Y. Maniwa, H. Kira, F. Shimizu, and Y. Murakami: J. Phys. Soc. Jpn. 68 (1999) 2902;
15. H. Kira, H. Tou, Y. Maniwa, and Y. Murakami: Physica B 312-313 (2002) 789.
16. T. Nakano, D. Kiniwa, F. L. Pratt, I. Watanabe, Y. Ikemoto, and Y. Nozue: Physica B 326 (2003) 550.
17. T. Nakano, D. Kiniwa, Y. Ikemoto, and Y. Nozue: J. Magn. Magn. Mater. 272-276 (2004) 114.
18. T. Nakano and Y. Nozue: J. Comput. Methods Sci. Eng. 7 (2007) 443.
19. Y. Nohara, K. Nakamura, and R. Arita: Phys. Rev. B 80 (2009) 220410.
20. N. Marzari and D. Vanderbilt: Phys. Rev. B 56 (1997) 12847;
21. I. Souza, N. Marzari, and D. Vanderbilt: Phys. Rev. B 65 (2001) 035109.
22. T. Ikeda, T. Kodaira, F. Izumi, T. Kamiyama, and K. Ohshima: Chem. Phys. Lett. 318 (2000) 93.
23. F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein: Phys. Rev. B 70 (2004) 195104.
24. I. V. Solovyev and M. Imada: Phys. Rev. B 71 (2005) 045103.
25. J. P. Perdew and A. Zunger: Phys. Rev. B 23 (1981) 5048;
26. A. Svane and O. Gunnarsson: Phys. Rev. Lett. 65 (1990) 1148.
27. J. Yamauchi, M. Tsukada, S. Watanabe, and O. Sugino: Phys. Rev. B 54 (1996) 5586.
28. J. P. Perdew, K. Burke, and M. Ernzerhof: Phys. Rev. Lett. 77 (1996) 3865.
29. D. Vanderbilt: Phys. Rev. B 41 (1990) 7892.
30. A. Ferretti, A. Kalzolari, B. Bonferroni, and R. Di Felice: J. Phys.: Condens. Matter 19 (2007) 036215.
31. P. H. Dederichs, S. Blugel, R. Zeller, and H. Akai: Phys. Rev. Lett. 53 (1984) 2512;
32. M. R. Norman and A. J. Freeman: Phys. Rev. B 33 (1986) 8896;
33. O. Gunnarsson, O. K. Andersen, O. Jepsen, and J. Zaanen: Phys. Rev. B 39 (1989) 1708;
34. M. S. Hybertsen, M. Schlüter, and N. E. Christensen: Phys. Rev. B 39 (1989) 9028;
35. A. K. McMahan, J. F. Annett, and R. M. Martin: Phys. Rev. B 42 (1990) 6268;
36. M. M. Steiner, R. C. Albers, and L. J. Sham: Phys. Rev. B 45 (1992) 13272;
37. I. V. Solovyev and P. H. Dederichs: Phys. Rev. B 49 (1994) 6736;
38. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov: Phys. Rev. B 50 (1994) 16861.