Third-generation muffin–tin orbitals

Bulletin of Materials Science

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

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】

CC BY