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Free 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(3)d(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.
