Supercell band structure unfolding is a technique used to map the electronic band structure of a smaller unit cell onto the Brillouin zone of a larger supercell. It can be useful in studying materials with defects or periodic structures. To perform supercell band structure unfolding in SIESTA, you can follow these general steps:
Generate the supercell: Create a supercell that includes your original unit cell and any additional periodicity required for your study. This supercell should capture the desired defect or periodic structure.
Perform calculations: Run SIESTA calculations for the electronic structure of both the supercell and the primitive unit cell. Ensure that you have accurate K-point meshes and convergence criteria for your calculations.
Analyze the band structures: Extract the band structures from both the supercell and primitive cell calculations. SIESTA typically generates output files containing band structure information.
Unfold the band structure: To unfold the band structure, you'll need to use specialized software or codes. SIESTA itself does not provide a built-in unfolding capability. Popular unfolding codes include the Maximally Localized Wannier Functions (MLWF) approach, provided by the Wannier90 package, and the Bilbao Crystallographic Server, which has unfolding tools as well.
Post-process and visualize: After unfolding, you can post-process and visualize the unfolded band structure to analyze the electronic properties of your material with the defect or periodic structure.
Keep in mind that supercell band structure unfolding can be a complex task, and you may need to consult additional resources or documentation for the specific unfolding code you plan to use.
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