[WIEN] Heat capacity constant Gamma in tetra.f?
Jozef Deniszczyk
jdeni at uranos.cto.us.edu.pl
Sat May 29 23:05:50 CEST 2004
Dear Prof. Blaha and Wien Users,
In the tetra.f code there is a line
fermDEN(ind)=fermDEN(ind)/2.d0*(8.617D-5)**2*(pi**2)/3.d0*2.6255D6/27.212d0*1000.d0
which is used to calculate the 'Cv/T' "Gamma" constant applying the density
of states at Fermi level 'fermDEN(ind)' for states 'ind'
(here in units of [1/(Ry f.u.)] or [1/(Ry cell)]).
The result for Cv/T is claimed to be in units of [mJ/(K^2 mol)].
My question is what does it mean "mol" in unit of Cv -- the molar volume?,
or rather an amount of substance equal to N_A times formula units?
Using the standard formula:
Gamma=(1/3)(Pi**2)(k_B**2)D(E_F) (per spin)
and relation 1 mol = (N_A) times (1 f.u.) (N_A is the Avogadro constant) I have
tried to explain the factors entering the formula used in tetra.f code for Cv.
Unfortunately I could not find explanation for the factor 2.6255D6 occuring
in the formula.
With best regards,
J. Deniszczyk
----------------------------------
University of Silesia
Institute of Materials Science
Bankowa 12, Katowice, Poland.
e-mail: jdeni at us.edu.pl
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