# Tag Info

Accepted

### What is band inversion and how to recognize it in band structure?

Topological materials form a broad family including insulators, semimetals, and superconductors, of which perhaps the best known are topological insulators. For concreteness, I will focus on ...
• 10.4k

### What are some good band-structure/DOS plotting tools/styles?

Here is an excellent answer by Andrew on pre/post processing tools available for VASP. I will introduce another tool I have used for plotting bandstructure and DOS. PyProcar is an open-source Python ...
• 8,402
Accepted

### Calculating HSE06 band structures on Quantum ESPRESSO

I have seen all the methods you mentioned but have only done one myself; I'll explain here how to use Wannier90 in conjunction with Quantum Espresso to get band structures for hybrid functional ...
• 2,891
Accepted

### Are there differences in accuracy and reliability between the frozen phonon method and Density Functional Perturbation Theory?

Short answer: Modern implementations of these two methods lead to similar accuracies. Longer answer: The calculation of phonons requires the calculation of the Hessian of the potential energy surface ...
• 10.4k
Accepted

### How to understand the time-reversal symmetry in graphene?

Two-band model for graphene. To simplify the discussion of Dirac points, it is sufficient to consider a nearest-neighbor tight-binding 2-band model for graphene. This is a spinless model because spin-...
• 10.4k
Accepted

• 2,091
Accepted

### Does the spin polarised DFT calculation mean broken time reversal symmetry?

Yes, broken symmetry solutions do break time-reversal symmetry, and that's one of the reasons why they are unphysical when the total magnetic moment of the system is 0 (although they are physical when ...
• 7,223

### Why the band structure of a slab is not smooth?

1. Is it possible that the energy gap of the material is direct in the bulk but indirect in the slab? Yes, this is possible (as is the reverse). The 2D slab does not have the same symmetry as the full ...
• 3,957

### Properties that can be deduced from Band structure and DOS

Some of the properties we can get from the band structure are: Band gap: energy between the bottom of the conduction band (CB) and the top of the valence band (VB). The gap will give you if the ...
• 19k