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We present a general method to unfold energy bands of supercell calculationsto primitive Brillouin zone using group theoretical techniques, where anisomorphic factor group is introduced to connect the primitive translationgroup with the supercell translation group via a direct product. Originatingfrom the translation group symmetry, our method gives an uniform description ofunfolding approaches based on various basis sets, and therefore, should be easyto implement in both tight-binding model and existing ab initio code packagesusing different basis sets. This makes the method applicable to a variety ofproblems involving the use of supercells, such as defects, disorder, andinterfacial reconstructions. As a realistic example, we calculate electronicproperties of an monolayer FeSe on SrTiO$_3$ in checkerboard and collinearantiferromagnetic spin configurations, illustrating the potential of ourmethod.

A general group theoretical method to unfold band structures and its application