The band structure of strained monolayer MoS2 in rectangular unit cell in the paper by
P. Lu, X. Wu, W. Guo, and X.C. Zeng, Physical Chemistry Chemical Physics : PCCP 14, 13035 (2012). (doi:10.1039/C2CP42181J)
shows the CB minima and the VB maxima for the unstrained case somewhere between the G and M points. Looking at the structure i feel the process of mapping the symmetry points for the rectangular supercell to the G-M-K-G path for hexagonal may not be equivalent to the G-M-K-G path of the original hexagonal unit cell.
This is more true for the strained case as the symmetry points G-M-K-G and G-M'-K'-G (Fig-1) would no longer be equivalent in such a case.
Thus if we use the script in
http://quantumwise.com/forum/index.php?topic=2096.msg9927#msg9927to override the symmetry points, then the mapping would not be accurate.
(I have also verified it by simulating uniaxial strain for the hexagonal and the rectangular unit cells using the override script mentioned, and the results clearly show the mapping of G-M-K-G path no longer holds. see Fig-2)
This is also corroborated by the paper
T. Li, Phys Rev B., 85, 235407(2012) (DOI: 10.1103/PhysRevB.85.235407)
where even after applying strain the CM min and the VB max remain at the K points of the BZ, and the bandstructure is shown for the
M'-G-M-K-G-K' path (Fig. -3)
Could you kindly make a script so as to map the points M' and K' correctly? Or do we have to use hexagonal cell only?
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but missing the old version result viewer and result browser interface. How to enable the old view in the 13.8 version? I feel navigating was easier in the older version.
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