Third-generation muffin-tin orbitals
Abstract
By the example of sp3-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: sp3d10,sp3, 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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