Third-generation muffin�?�tin orbitals

Bulletin of materials science

T Saha-Dasgupta¹  O K Andersen²  S Ezhov² 

[1] S.N. Bose Centre, Kolkata 700 098, India$$S.N. Bose Centre, Kolkata 700 098, IndiaS.N. Bose Centre, Kolkata 700 098, India$$;Max-Planck Institut für Festkörperforschung, D-70569, Stuttgart, Germany$$Max-Planck Institut für Festkörperforschung, D-70569, Stuttgart, GermanyMax-Planck Institut für Festkörperforschung, D-70569, Stuttgart, Germany$$

关键词: Band structure;    density functional;    LMTO;    Wannier functions.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown