Band Structure is not correct

[ramkrishna]

Dear Sir,
        I have done a band structure calculation of [110] Silicon nanowire using Slater-Koster tight binding model (sp3d5s*) but for the conduction band, the band structure is not correct, it seems that , this band structure is for [100] direction. Please find the attachments and also check the link http://iopscience.iop.org/0268-1242/24/4/045023 . I have done the calculation for higher diameter also but the band structure is almost remain same. Please let me know whether there is any problem in my script. I'm waiting for your kind reply.

Thanking you,
Ramkrishna

[Anders Blom]

I can see that you have used the Wulff construction method for defining the nanowire geometry. Although the wire will be oriented in the specified direction, the edge geometry is a bit different compared to that used in the article.

I made the wire in a "simpler" way: I cleaved Si (110) in the Builder, then repeated it 9x6 times in A/B, then increased the cell to add vacuum, centered the coordinates, and passivated it.

The resulting band structure is shown in the attached picture. I think it's a perfect match to the article

[ramkrishna]

Dear Sir,
          Thank you for your kind reply.

Regards
Ramkrishna