A general method is presented to unfold band structures of first-principles
super-cell calculations with proper spectral weight, allowing easier
visualization of the electronic structure and the degree of broken
translational symmetry. The resulting unfolded band structures contain
additional rich information from the Kohn-Sham orbitals, and absorb the
structure factor that makes them ideal for a direct comparison with angular
resolved photoemission spectroscopy experiments. With negligible computational
expense via the use of Wannier functions, this simple method has great
practical value in the studies of a wide range of materials containing
impurities, vacancies, lattice distortions, or spontaneous long-range orders.Comment: 4 pages, 3 figure
