Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model

  • Y. Anusooya
  • S. Ramasesha


Two-band extended Hubbard model studies show that the shift in optical gap of the metal-halogen (MX) chain upon embedding in a crystalline environment depends upon alternation in the site-diagonal electron-lattice interaction parameter (εM) and the strength of electron-electron interactions at the metal site (UM). The equilibrium geometry studies on isolated chains show that the MX chains tend to distort for alternating εM and smallU M values.


Two-band extended Hubbard model lattice embedding equilibrium geometry metal-halogen chains 


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Copyright information

© Indian Academy of Sciences 1994

Authors and Affiliations

  • Y. Anusooya
    • 1
  • S. Ramasesha
    • 1
    • 2
  1. 1.Solid State and Structural Chemistry UnitIndian Institute of ScienceBangaloreIndia
  2. 2.Jawaharlal Nehru Centre for Advanced Scientific ResearchIndian Institute of Science CampusBangaloreIndia

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