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P-d Coupling in II-VI SC

  1. Jan 9, 2009 #1
    Hello all,


    I am beginning a study on II-VI semiconductors and I have read numerous theoretical papers that mention the importance of p-d coupling, in particular the need to include the cation d states in the valency in order to accurately predict ground state properties (i.e lattice constant, bulk modulus, etc.) using say LDA-DFT. Despite this, there is still some draw backs, as comparison to experiment results in ~3 eV error in the location of these d states in the band structure. My question, does anyone know if there is any experimental evidence to support this so-called p-d coupling?

    Thanks in advance
     
  2. jcsd
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