In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands).

The goal of the band folding procedure is to obtain the \(E(\vec{k})\) from the complicated \(E(\vec{K})\), where \(E(\vec{k})\) is the energy/eigenvalue of the Kohn-Sham electronic states at \(\vec{k}\) in the Brillouin zone of the primitive cell.

As the size of the cell in real space increases (eg: when you make a super cell), the first Brillouin zone in reciprocal space shrinks and more lines populate the band structure resulting from folding back of lines at the boundaries.

Jul 31, 2020 · Band unfolding is the reverse effect. probably just corresponds to the reduction and expansion of the brillouin zone or the details of the band structure to make something more clear. 449K subscribers in the AskPhysics community.

Feb 20, 2020 · We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space and the fully unfolded band structure.

Equation (10.22) reveals the characteristic feature of tight-binding energy bands: The bandwidth—i.e., the spread between the minimum and maximum energies in the band—is proportional to the small overlap integral y. Thus the tight-binding

May 24, 2010 · A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry.

Apr 24, 2020 · In solid state physics, electron bands are usually introduced by deriving the nearly-free-electron dispersion, using Bloch's theorem. From there the professor folds the dispersion into the First Brillouin Zone (FBZ), and says 'voila: bands and gaps'!

Mar 18, 2021 · In this section, we will show you how to do band unfolding using VaspBandUnfolding and VASP. You will have to first install the VaspBandUnfolding package on your cluster. The system we...

Dec 10, 2018 · We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and the fully unfolded band structure.