[Pw_forum] Gruneisen parameter in nanowires

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Aug 17 11:06:37 CEST 2010

Dear Eli,

As you use a supercell suggesting quite large size along Z-direction, so, you 
have 2D case. Thus, you should find  the Gruneisen parameter in plane.  


Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

From: eli <elahe_afrodit at yahoo.com>
To: pw_forum at pwscf.org
Sent: Mon, August 16, 2010 1:41:24 PM
Subject: [Pw_forum] Gruneisen parameter in nanowires

Dear all
In phonon calculation for nanowires how do we calculate Gruneisen parameter? I 
mean  what is volume in gruneisen formula for nanowires? 

Elahe Teimouri
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Isfahan, Iran
Tel lab: +98 311 391 3731     Fax Office: +98311 391 3746 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100817/34d13a36/attachment.html>

More information about the users mailing list