14
$\begingroup$

In order to do DFT calculations of metallic alloys, the start point is a supercell, whose atoms are changed to match the desired stoichiometry. Gold and Silver, for example, both have FCC structure. In Quantum-ESPRESSO, we can both tell to the code the Bravais lattice (ibrav parameter) and specify only one atom position ( $(0,0,0)$ for an FCC cell ), or use a cubic lattice indicating four atoms positions ( $(0,0,0)a$, $(0,0.25,0.25)a$, $(0.25,0,0.25)a$, and $(0,0.25,0.25)a$, in terms of the lattice parameter $a$). In theory, the responses should be the same, and the GND energies are retrieved to be equal. However, the band structure for the four-atoms cell is way denser than the single-atom cell. Why does this occur?

$\endgroup$
12
$\begingroup$

What you are referring to is called band folding. Remember we are plotting the band structure in the reciprocal space. 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.

enter image description here

The figure$^1$ illustrates band folding in the super cell calculations: (a) band structure of a 2D one-band first- neighbor tight-binding model, (b) the same obtained from a 4x4 super-cell calculation, and (c) the same obtained from a 16x16 super-cell calculation. Panel (d) shows the DOS

Another figure$^2$ to visualize band folding in 1D enter image description here

There are many tools available to unfold the band structure. Here I list a few

  • BandUP: Band Unfolding code for Plane-wave based calculations available for VASP, Quantum Espresso, ABINIT and CASTEP
  • pyPROCAR offers a utility to unfold bands for VASP
  • Band unfolding made simple$^3$ by May et. al implementation for SIESTA.

References:

  1. Ku, Wei, Tom Berlijn, and Chi-Cheng Lee. "Unfolding first-principles band structures." Physical review letters 104.21 (2010): 216401.
  2. Yang, Shuo-Ying, et al. "Symmetry demanded topological nodal-line materials." Advances in Physics: X 3.1 (2018): 1414631.
  3. Mayo, Sara G., Felix Yndurain, and Jose M. Soler. "Band unfolding made simple." Journal of Physics: Condensed Matter 32.20 (2020): 205902.
| cite | improve this answer | |
$\endgroup$
  • 3
    $\begingroup$ Nice answer Thomas. $\endgroup$ – Peter Morgan May 17 at 16:07
  • 1
    $\begingroup$ This is a great answer. Can we send it to the wiki? $\endgroup$ – taciteloquence May 18 at 4:20

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.