Search found 3 matches

by kng208
Mon Jun 24, 2013 4:20 pm
Forum: VTSTTools
Topic: DYNmatrix and prefactor
Replies: 5
Views: 125359

Re: DYNmatrix and prefactor

Hi,
I'm having a fundamental question here. Please correct me if I'm wrong.

D=(a^2)*(Equilibrium concentration of vacancies)*(defect jump Rate).
Empirically it is given as D = Do * exp (-Q/KbT)
And all the temperature independent terms are clubbed together into Do.

Priya, I think the exp(dS/Kb ...
by kng208
Wed Jun 19, 2013 5:15 pm
Forum: VTSTTools
Topic: Units of frequency obtained in Dynamical Matrix calculations
Replies: 3
Views: 91879

Re: Units of frequency obtained in Dynamical Matrix calculat

Oh, I got it. Thank you very much.

However, two different definitions of wavenumbers are there.
How is it defined here? Is it 1/wavelength, or (2*pi)/wavelength ?
by kng208
Wed Jun 19, 2013 2:23 pm
Forum: VTSTTools
Topic: Units of frequency obtained in Dynamical Matrix calculations
Replies: 3
Views: 91879

Units of frequency obtained in Dynamical Matrix calculations

Hi,

I was just wondering why is the Unit of frequencies obtained from the DynMat calculations in cm ^-1?
Shouldn't it be in units of time ^-1, ie second ^-1 or Hz ?

Thanks..