band structure of a rectangular supercell

[ramkrishna]

Dear Sir,
       I have contracted a 2x2 rectangular supercell (like orthorhomic cell as mentioned in the tutorial) from a hexagonal crystal of MoS2 as shown in Fig 3 of the journal http://pubs.rsc.org/en/Content/ArticleLanding/2012/CP/c2cp42181j . According to this atomic structure, the authors have studied the band structure for various uniaxial strain. However, in the band structure, the high symmetry points are still G-M-K-G (hexagonal symmetry points). So, is it possible to find band structure of this 2x2 rectangular supercell in the G-M-K-G direction in ATK??? If so, then can you please tell me the procedure to find the band structure like this??

Regards
Ramkrishna

[zh]

For uniaxial strain, you may use the hexagonal unit cell, rather than the rectangular supercell.

The high symmetry k points in the Brillouin zone of a rectangular unit cell are different from those of a hexagonal unit cell. So you cannot draw "G---M---K---G" direction for the band structure of a rectangular unit cell. You may do the calculations for the equivalent  k points.

[ramkrishna]

Dear Sir,
    Thank you for your reply. I can understand the points.

For uniaxial strain, you may use the hexagonal unit cell, rather than the rectangular supercell.

So, can you please tell me how should I proceed to apply uniaxial strain along armchair or zigzag direction from a hexagonal unit cell of MoS2??

Regards
Ramkrishna

[NH]

Dear Sir,

 I also have the same question. Angle between the primitive vectors of hexagonal cell with uniaxial strain is not 120 degrees. Is it possible to treat such cell as hexagonal in ATK?

Regards,
N. H.

[Anders Blom]

No, hexagonal means hexagonal. Such a cell would be monoclinic.