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      https://www.ias.ac.in/article/fulltext/boms/026/01/0019-0026

    • Keywords

       

      Band structure; density functional; LMTO; Wannier functions.

    • Abstract

       

      By the example of $sp^3$-bonded semiconductors, we illustrate what 3rd-generation muffin–tin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: $sp^3d^{10}, sp^3$, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannier-like MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.

    • Author Affiliations

       

      O K Andersen1 T Saha-Dasgupta2 S Ezhov1

      1. Max-Planck Institut für Festkörperforschung, D-70569, Stuttgart, Germany
      2. S.N. Bose Centre, Kolkata 700 098, India
    • Dates

       
  • Bulletin of Materials Science | News

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