The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

Normally you calculate mode-specific Grueneisen parameters gamma_qj =
- d ln(omega_qj) / d ln(V)

(qpoint q, mode j) by finite differences: get the phonons for 2
slightly different volumes of your structure, and calculate the
derivative explicitly as

gamma_qj = - \delta ln(omega_qj) / \delta ln(V)

For the Debye temperature all you need is the speed of sound, which
you extract from a phonon band structure or a calculation for a small
norm q-point

http://en.wikipedia.org/wiki/Debye_temperature

Matthieu

2009/3/30 physics ram <physics.ram23@gmail.com>:
> Dear users,
>
> I  want to calculate the Gruneisen parameter from the relation:
>
>
> γ  =  -dLn θ/dLn V
>
> and I ask how could abinit give the debye temperature  θ.
>
> I would be very thankful if someone can help me.



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500