• S Ezhov

      Articles written in Bulletin of Materials Science

    • Third-generation muffin–tin orbitals

      O K Andersen T Saha-Dasgupta S Ezhov

      More Details Abstract Fulltext PDF

      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.

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