J. Phys. Soc. Jpn. 80, 013703 (2011) [4 Pages]
« Previous Article | Next Article »
LETTERS

Multi-Orbital Molecular Compound (TTM-TTP)I3: Effective Model and Fragment Decomposition

Masahisa Tsuchiizu1, Yukiko Omori1, Yoshikazu Suzumura1, Marie-Laure Bonnet1,2, Vincent Robert2,3, Shoji Ishibashi4, and Hitoshi Seo5,6
+ Affiliations
1Department of Physics, Nagoya University, Nagoya 464-8602, Japan2Université de Lyon, Laboratoire de Chimie, Ecole Normale Supérieure de Lyon, CNRS, F-69364 Lyon, France3Laboratoire de Chimie Quantique, UMR 7177 CNRS/Université de Strasbourg, F-67000 Strasbourg, France4Nanosystem Research Institute (NRI) “RICS”, AIST, Tsukuba, Ibaraki 305-8568, Japan5Condensed Matter Theory Laboratory, RIKEN, Wako, Saitama 351-0198, Japan6JST, CREST, Wako, Saitama 351-0198, Japan
Received September 8, 2010; Accepted November 4, 2010; Published December 27, 2010

The electronic structure of the molecular compound (TTM-TTP)I 3 , which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model based on the molecular orbitals (MOs) of TTM-TTP; we set up a two-orbital Hamiltonian for the two MOs near the Fermi energy and determine its full parameters: the transfer integrals, the Coulomb and exchange interactions. The tight-binding band structure obtained from these transfer integrals is consistent with the result of the direct band calculation based on density functional theory. Then, by decomposing the frontier MOs into two parts, i.e., fragments, we find that the stacked TTM-TTP molecules can be described by a two-leg ladder model, while the inter-fragment Coulomb energies are scaled to the inverse of their distances. This result indicates that the fragment picture that we proposed earlier [M.-L. Bonnet et al. : J. Chem. Phys. 132 (2010) 214705] successfully describes the low-energy properties of this compound.

©2011 The Physical Society of Japan
https://doi.org/10.1143/JPSJ.80.013703
KEYWORDS: multi-orbital molecular compound, intra-molecular charge orderingab initiocalculation, band calculation, fragment decomposition

References

  • 1 T.Mori: Chem. Rev. 104 (2004) 4947. Crossref, Google Scholar
  • 2 H.Seo, C.Hotta, and H.Fukuyama: Chem. Rev. 104 (2004) 5005. Crossref, Google Scholar
  • 3 H.Seo, J.Merino, H.Yoshioka, and M.Ogata:J. Phys. Soc. Jpn. 75 (2006) 051009. Link, Google Scholar
  • 4 H.Tanaka, Y.Okano, H.Kobayashi, W.Suzuki, and A.Kobayashi:Science 291 (2001) 285. Crossref, Google Scholar
  • 5 C.Rovira, J. J.Novoa, J.-L.Mozos, P.Ordejón, and E.Canadell:Phys. Rev. B 65 (2002) 081104. Crossref, Google Scholar
  • 6 S.Ishibashi, H.Tanaka, M.Kohyama, M.Tokumoto, A.Kobayashi, H.Kobayashi, and K.Terakura:J. Phys. Soc. Jpn. 74 (2005) 843; S.Ishibashi, K.Terakura, and A.Kobayashi:J. Phys. Soc. Jpn. 77 (2008) 024702; H.Seo, S.Ishibashi, Y.Okano, H.Kobayashi, A.Kobayashi, H.Fukuyama, and K.Terakura:J. Phys. Soc. Jpn. 77 (2008) 023714. Link, Google Scholar
  • 7 T.Mori, H.Inokuchi, Y.Misaki, T.Yamabe, H.Mori, and S.Tanaka:Bull. Chem. Soc. Jpn. 67 (1994) 661. Crossref, Google Scholar
  • 8 T.Mori, T.Kawamoto, J.Yamaura, T.Enoki, Y.Misaki, T.Yamabe, H.Mori, and S.Tanaka:Phys. Rev. Lett. 79 (1997) 1702. Crossref, Google Scholar
  • 9 S.Yasuzuka, K.Murata, T.Fujimoto, M.Shimotori, T.Kawamoto, T.Mori, H.Masato, and Y.Uwatoko:J. Phys. Soc. Jpn. 75 (2006) 053701. Link, Google Scholar
  • 10 M.Tsuchiizu, Y.Suzumura, and C.Bourbonnais:Phys. Rev. Lett. 99 (2007) 126404. Crossref, Google Scholar
  • 11 M.Maesato, Y.Sasou, S.Kagoshima, T.Mori, T.Kawamoto, Y.Misaki, and T.Yamabe:Synth. Met. 103 (1999) 2109. Crossref, Google Scholar
  • 12 N.Fujimura, A.Namba, T.Kambe, Y.Nogami, K.Oshima, T.Mori, T.Kawamoto, Y.Misaki, and T.Yamabe:Synth. Met. 103 (1999) 2111. Crossref, Google Scholar
  • 13 M.Onuki, K.Hiraki, T.Takahashi, D.Jinno, T.Kawamoto, T.Mori, T.Takano, and Y.Misaki:Synth. Met. 120 (2001) 921; M.Onuki, K.Hiraki, T.Takahashi, D.Jinno, T.Kawamoto, T.Mori, K.Tanaka, and Y.Misaki:J. Phys. Chem. Solids 62 (2001) 405. Crossref, Google Scholar
  • 14 K.Yakushi, R.Swietlik, K.Yamamoto, T.Kawamoto, T.Mori, Y.Misaki, and K.Tanaka: Synth. Met. 135 (2003) 583; R.Świetlik, K.Yakushi, K.Yamamoto, T.Kawamoto, and T.Mori: J. Mol. Struct. 704 (2004) 89; R.Świetlik, K.Yakushi, K.Yamamoto, T.Kawamoto, and T.Mori:Synth. Met. 150 (2005) 83. Google Scholar
  • 15 Y.Nogami, T.Kambe, N.Fujimura, K.Oshima, T.Mori, and T.Kawamoto:Synth. Met. 135–136 (2003) 637. Crossref, Google Scholar
  • 16 M.-L.Bonnet, V.Robert, M.Tsuchiizu, Y.Omori, and Y.Suzumura:J. Chem. Phys. 132 (2010) 214705. Crossref, Google Scholar
  • 17 G.Karlström, R.Lindh, P.-Å.Malmqvist, B. O.Roos, U.Ryde, V.Veryazov, P.-O.Widmark, M.Cossi, B.Schimmelpfennig, P.Neogrady, and L.Seijo: Comput. Mater. Sci. 28 (2003) 222. Crossref, Google Scholar
  • 18 L.Cano-Cortés, A.Dolfen, J.Merino, J.Behler, B.Delley, K.Reuter, and E.Koch: Eur. Phys. J. B 56 (2007) 173. Crossref, Google Scholar
  • 19 K.Nakamura, Y.Yoshimoto, T.Kosugi, R.Arita, and M.Imada:J. Phys. Soc. Jpn. 78 (2009) 083710. Link, Google Scholar
  • 20 E.Scriven and B. J.Powell:J. Chem. Phys. 130 (2009) 104508; E.Scriven and B. J.Powell:Phys. Rev. B 80 (2009) 205107. Crossref, Google Scholar
  • 21 T.Mori, A.Kobayashi, Y.Sasaki, H.Kobayashi, G.Saito, and H.Inokuchi:Bull. Chem. Soc. Jpn. 57 (1984) 627. Crossref, Google Scholar
  • 22 S.Ishibashi, T.Tamura, S.Tanaka, M.Kohyama, and K.Terakura:http://www.qmas.jp. Google Scholar
  • 23 J. P.Perdew, K.Burke, and M.Ernzerhof:Phys. Rev. Lett. 77 (1996) 3865. Crossref, Google Scholar
  • 24 T.Mori:Bull. Chem. Soc. Jpn. 73 (2000) 2243. Crossref, Google Scholar
« Previous Article | Next Article »
JPS | Copyright & Permission | Privacy Policy | Contact | 
Copyright © 2024 The Physical Society of Japan