The ABINIT Users Mailing List ( CLOSED )

[Michel Cote <Michel.Cote@umontreal.ca>]

Hello,

Phase transitions in temperature involve non-linear effects in the phonon spectrum and it is not a straight-forward application of a DFT code like Abinit. DFT calculations do provide useful information in order to compute these phase transitions. You may want to look at the following article which explains the procedure. There are certainly other articles of relevance.

http://link.aps.org/abstract/PRB/v67/e064106 

Michel

Le 07-07-10 à 06:11, radu.baies@gmail.com a écrit :

Hi

I a new to the abinit.

I want to study the phase transition with temperature of 

alpha quartz.

Could someone help me with this?

Thanks

Radu

_____________________________________

Michel Cote

Departement de physique

Universite de Montreal

emai: Michel.Cote@umontreal.ca

web: http://www.phys.umontreal.ca/~michel_cote