[Pw_forum] lattice parameter

stefano de gironcoli degironc at sissa.it
Mon Jan 11 10:33:13 CET 2016


the in plane lattice parameter is determined by the bulk.
the atomic positions are determined by relaxation.
beware of the possibility of surface reconstruction, especially for 
semiconductors.

stefano

On 11/01/2016 10:25, ilahi asma wrote:
> Hello all,
> I'm studing The LiF(001) fcc structure.how to choose the lattice 
> parameter?? is it the same of the bulk ????
> Best regards.
>
>
>  ********************************************************
>  Ilahi Asma ,
>  Phd.student,
>  UR "Physical Properties of Heterostructures ",
>  PhysicsDepartment,Faculty of Sciences Tunis,
>  Campus University, 2092 Manar, Tunis,Tunisia.
>  --------------------------------------------
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160111/7f2fd034/attachment.html>


More information about the users mailing list