Year: 2014
Type: article
Abstract: We present a general method to unfold energy bands of supercell calculations to a primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives a uniform description of unfolding approaches based on various basis sets and therefore should be easy to implement in both tight-binding models and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder and interfacial reconstructions. As a realistic example, we calculate electronic properties of a monolayer FeSe on SrTiO in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method.
Source: New Journal of Physics
Authors: Huaqing Huang, Fawei Zheng, Ping Zhang, Jian Wu, Bing-Lin Gu, Wenhui Duan
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,610
OpenAlex ID: W2100875847