forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Re: [abinit-forum] photoelasticity tensor

From: Xavier Gonze <xavier.gonze@uclouvain.be>
To: forum@abinit.org
Subject: Re: [abinit-forum] photoelasticity tensor
Date: Fri, 20 Feb 2009 21:42:04 +0100
Domainkey-signature: a=rsa-sha1; c=nofws; d=uclouvain.be; h=message-id:from: to:in-reply-to:content-type:content-transfer-encoding: mime-version:subject:date:references; q=dns; s=selucl; b=G9LqKhI ihcYBL2qm9he9TWFqURwd0+Ya55agwnvSarutFfAAOrEgVRiF3FR4WMDrMqapjAV 7HOw7dXOIegc8G9v8hQAM4WK+1cjbLrW7TX7HGzHXxxGOnUurBGgyGYzpn8HCK+B OdDaaHDtbAhyJXQBkxje0ioORwMmn664CEHI=

Dear Manuel,

On 20 Feb 2009, at 19:07, Manuel Pérez Jigato wrote:

Dear all

i would like to ask whether the photoelasticity tensor is implemented within DFPT.

Unfortunately not...

There is a paper by F Detraux and X Gonze (PRB 63 (2001) 115118) "Photoelasticity of alpha-quartz from first principles, but they seem to compute from DFPT the dielectric tensor at different strains, and then use finite differences.

Exact.

In Veithen et al (PRB 71 (2005) 125107) they talk about the elasto- optic tensor
from DFPT. That seems to be the same thing that the photoelasticity tensor.
Could you please confirm?

It was computed by the same technique as in PRB 63 (2001) 115118 .

and finally, is it available for PAW and LDA+U? (just to avoid the finite difference + scissor operator approach)

With PAW, even DFPT is still in development. Dielectric tensor likely in summer or fall...

Best regards,
Xavier

regards

Manuel Perez Jigato
KU Leuven

Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[abinit-forum] photoelasticity tensor, Manuel Pérez Jigato, 02/20/2009
- Re: [abinit-forum] photoelasticity tensor, Xavier Gonze, 02/20/2009