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 <cha...@uw.edu> | **P*: +1 (206) 383-3514
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users