Debye temperature with respect to temperature

Queries about input and output files, running specific calculations, etc.


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atul_pandey
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Debye temperature with respect to temperature

#1 Post by atul_pandey » Tue Nov 19, 2024 8:29 am

Can I calculate debye temperature with respect to temperature using VASP? I
am not getting it from the VASP wiki. I have calculated specific heat from phonopy, but how do I calculate debye temperature with respect to temperature? Can I calculate it from phonopy code?


pedro_melo
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Re: Debye temperature with respect to temperature

#2 Post by pedro_melo » Tue Nov 19, 2024 11:29 am

Dear atul_pandey,

We currently do not have a framework that extracts the Debye temperature. If, however, you have the specific heat as a function of temperature, you might be able to extract the Debye temperature from the low-temperature region. You can find in several textbooks that in this regime \(C_V \sim T^{3}/T_D^{3}\), where \(C_V\) is the heat capacity and \(T_D\) the Debye temperature.

Hope this helps. Kind regards,
Pedro


atul_pandey
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Re: Debye temperature with respect to temperature

#3 Post by atul_pandey » Wed Nov 20, 2024 4:39 am

Thank you, sir. We have tried this formula but it is used for only at low temperature.


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