Third-generation muffin-tin orbitals
نویسنده
چکیده
By the example of sp-bonded semiconductors, we illustrate what 3rd-generation muffintin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: spd, sp, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannierlike MTOs can be generated a priori. Hence, MTOs have a unique capability for providing chemical understanding.
منابع مشابه
Self-consistent linear-muffin-tin-orbitals coherent-potential technique for bulk and surface calculations: Cu-Ni, Ag-Pd, and Au-Pt random alloys.
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