Band unfolding with a general transformation matrix: From code implementation to interpretation of photoemission spectra

Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, and solid solutions on materials electronic structure. The necessity of band unfolding is also recognized in the interpretation of angle-resolved photoemission spectroscopy (ARPES) measurements. We describe an extension of the fold2Bloch package by implementing an arbitrary …