Electronic properties of alkali-metal loaded zeolites: Supercrystal Mott insulators

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 19, 2004, Pages

  Arita, Ryotaro ^a   Miyake, Takashi ^b   Kotani, Takao ^c   Van Schilfgaarde, Mark ^d   Oka, Takashi ^a   Kuroki, Kazuhiko ^e   Nozue, Yasuo ^c   Aoki, Hideo ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b Tokyo Institute of Technology ^*  (Japan)

^c OSAKA UNIVERSITY   (Japan)

^d AZ 85281   (United States)

^e UNIVERSITY OF ELECTRO COMMUNICATIONS   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALI METAL; ZEOLITE;

ANISOTROPY; ARTICLE; CALCULATION; CLUSTER ANALYSIS; CRYSTAL STRUCTURE; DYNAMICS; ELECTRONICS; MATERIALS HANDLING; MONTE CARLO METHOD; THEORY;

EID: 42749103463     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.195106     Document Type: Article

References (33)

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12. 48 ("highly doped"), but the former has in fact no alkali-metal doping, while the latter is eight K atoms doped, where Na cations are in either case accommodated in the β cage, an unlikely situation even when the mixed doping would be realized.
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14. LTA is one of the IUPAC-recommended names of zeolite's framework-structure types. Zeolite A is a typical one of the aluminosilicates (Si/Al = 1), with the LTA structure.
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16. F.
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18. Since the electronic potential in the cage does not have strict inversion symmetry, the eigenfunctions of "s" and "p" orbits do not have perfect even and odd symmetries, respectively.
19. x1 + x2 ≠ 0 because eight K atoms already existing around the hexagonal faces are located unsymmetrically (four inside the cage, the others outside).
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22. The interaction parameters calculated by the Slater integrals can be overestimated by > 1.3 for isolated ions and > 2 for solids.
23. The error in this procedure can be measured by the deviation of the norm of the eigenfunction from unity, which is O(1%) here.
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26. c for the Mott transition increases with U', decreases with J.
27. c for the Mott transition increases with U', decreases with J.
28. For the QMC and maximum-entropy calculations we have employed the code due to A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg, http://www.ips.ens.fr/krauth/Lisa/programs.html; and by D. Poulin and H. Touchette, http://www.physique.usherbrooke.ca/tremblay/david/programmes/, respectively.
29. For the QMC and maximum-entropy calculations we have employed the code due to A. Georges, G. Kotliar, W. Krauth, and M.J. Rozenberg, http://www.ips.ens.fr/krauth/Lisa/programs.html; and by D. Poulin and H. Touchette, http://www.physique.usherbrooke.ca/tremblay/david/programmes/, respectively.
30. For an infinite-dimensional system the metal-insulator transition point has been estimated (Ref. 19) to be U/W = 1 ∼ 2.
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33. A superstructure in the array of clusters is experimentally detected for n>2.