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unit in phonon calculation

Elk Users
Arles
2011-08-26
2013-06-11
  • Arles
    Arles
    2011-08-26

    Hi elk user's, i would like know what is the unit of the frequencies in  PHDISP.OUT file (cm-1 or THz or what's..?) and which is the file where elk save the DOS phonon (i use task 210).

    best wishes

    Arles V.
    IFLP - Argentine

     
  • Anton F.
    Anton F.
    2011-08-28

    Hi, Arles,
    The units are Hartrees so to get THz you can convert it first to eV and then divide it by Plank constant to obtain Hz. You will get a conversion factor of about 6,576*10^3 from Ha to THz.

    Best wishes,
    Anton F.

     
  • Jagdish Kumar
    Jagdish Kumar
    2012-10-15

    Hi all,
    What are the units of temperature in Heat capacity data…???
    regards
    jagdish

     
  • Jagdish Kumar
    Jagdish Kumar
    2012-10-15

    Also what are units of Heat capacity.? Is it in Hartree/K per mole/gram/f.u.???

     
  • Markus
    Markus
    2012-10-15

    Hi jagdish,

    the temperature is in Kelvin. The heat capacity is in Hartree per Kelvin. The normalization is the unit cell, that you have used in your calculation.

    Regards
    Markus

     
  • Jagdish Kumar
    Jagdish Kumar
    2012-10-15

    Thank you Markus…

     
  • Jagdish Kumar
    Jagdish Kumar
    2012-10-17

    One more query…
    Do this heat capacity include electronic specific heat part (Sommerfeld contribution=Gamma*T)..?
    If yes is Gamma one taken using band structure N(E_F)  or using corresponding re-normalized value (1+lambda)….
    Thanks again….

     
  • Markus
    Markus
    2012-10-17

    No, the electronic contribution is not there. This is the pure lattice contribution.