[Wannier] bandstructure of Pb

[Jonathan Yates]

On Tue, 22 Jul 2008, nafise rezaei wrote:

> after wannierising , I want to plot bandstructure along the Gamma-K
> direction like your paper.I set this value in my input file of
> wannier90:
> G 0.00000  0.00000 0.0000  K 0.37500 -0.37500 0.000
>
> I have four bands that  the lowest band is s-like. The top three bands
> are p-like.
> but this bandsturcture is not like to FIG2,in your paper.  I do not
> know what is problem?
> Did you use these values for plot bandstructure?

Nafise,

  While Gamma and K are well defined, there are different paths between 
them. The actual path in figure 2 of YWVS is

begin kpoint_path
G 1.12500  0.07500 0.0000 K 0.12500 -0.52500 0.0000
end kpoint_path

  which does pass through both Gamma and K.

  I'm not sure why I took this slightly obscure choice - there is nothing 
special about it, I just needed a path in which some of the bands crossed 
(your more standard path would be fine). I should have explained this 
better in the paper.

  Yours
   Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461