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What is Unfolding Band Structures in Supercells about?

This document summarizes a research paper that presents a new method for unfolding band structures calculated using supercell approximations back into the original unit cell band structure. The method uses Wannier functions to determine the spectral weight of bands in the original Brillouin zone based on their Kohn-Sham orbital character. This allows effects like symmetry breaking to be visualized via direct comparison with the unperturbed band structure. The unfolded band structure also facilitates more di

Author

Zeyu Zhang

Language

EN