[QE-users] k-points and path for Band structure calculation

[Chaman Gupta]

Hey everyone,

I am trying to study the effect of pressure on the band structure of *'Si -
simple hexagonal (Phase V)*', which is stable between 17 to 30 GPa (approx.)

Here is a paper published in Nature (
https://www.nature.com/articles/s41586-020-2150-y), which has a figure with
the band structure of Hex-Si (image is attached). The image has the
following path  *" A - Gamma - M - U - L ".*

IMAGE 1 IS HERE
<https://drive.google.com/file/d/1zaJSjv3RX3gy87NTuBV5AjkJysW7pdOZ/view?usp=sharing>

When I looked for BZ1 and the path to take for a simple hexagonal
structure, I came across this link (
https://en.wikipedia.org/wiki/Brillouin_zone). It mentions the path to
be *"Gamma
- M - K - Gamma - A - L - H - A|L - M|K - H"*

My questions:

1. From what I understand, the path and symmetry points are dependent on
the type of lattice, and highly affect the band structure. Is this
statement right or wrong?

2. Which k-points/ High symmetry points/ BZ1/ path should I use for my band
structure calculation?

3. Is it possible, by any chance the author of this Nature paper, might
have used the wrong k-points? Or should I use what they have used?

Thanks for the help.


Regards,

*Chaman Gupta*
Graduate Research Student, *Novosselov Research Group
<http://depts.washington.edu/nrglab/>, UW*
Graduate Research Student, *Pauzauskie Research Group
<https://depts.washington.edu/pzlab/wordpress/>, UW*
University of Washington Seattle, *M.S. in Mechanical Engineering*
IIT Kharagpur, *B.Tech in Metallurgical and Materials Engineering*
*Linked In <https://www.linkedin.com/in/professorchamangupta> | Email
<chaman at uw.edu> | **P*: +1 (206) 383-3514
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