[Pw_forum] About band diagram calculation

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sat Dec 6 20:53:55 CET 2008

Dear Yi-Kai,

--- On Sat, 12/6/08, Yi-Kai Huang <ykhuang0731 at gmail.com> wrote:
> I am new to the computation world


> However I have a question, how to know which specific k-points
> (symmetry points) I should use for some special structures?
> Like if I have a rutile or perovskite structure material.

Well, surfing on Bilbao Crystallographic Server is a good idea, as it was suggested. 
Nevertheless, I suggest first you should read some textbooks before (at least, after) doing such kind calculations. The reason is that you should know what is the reciprocal lattice, Brillouin zone, high symmetry points, high symmetry directions, etc. etc.
I can not remember all textbooks in this fields, but there are few very famous and it is worth reading at least one of them.
1. Aschroft & Mermin, Solid State Physics,
2. C. Kittel, Introduction to Solid State Physics
3. Richard Martin, Electronic Structure: Basic Theory and Practical Methods 
4. J. Kohanoff, Electronic Structure calculations for Solids and Molecules 
5. J.Callaway, Energy bands theory
6. H.Jones, Theory of Brilloiun zones and Electronic states in Crystals  
Etc. etc. etc.

Happy reading!

By the way, provide your affiliation if you wish to be answered.

Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

> From: Yi-Kai Huang <ykhuang0731 at gmail.com>
> Subject: [Pw_forum] About band diagram calculation
> To: pw_forum at pwscf.org
> Date: Saturday, December 6, 2008, 9:03 AM
> Dear all,
, and recently I start to
> calculate
> band diagram.

> Thanks for the help!
> Yi-Kai
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