Dear all,
I am a new Quantum Espresso's user.
I am studying undoped ZnO and doped ZnO. And now I have to calculate the formation energies included the ZPE in my calculations.
I find out there are some papers did but almost of them used VASP or hybrid functionals. In my case, I am using GGA pseudopotential.
Anybody could give me some advices and suggestions , please ?
Best regards,
Nga
Dear Nga
I think that the calculation of the ZPE don't depend on the used software since the same protocol should be used by all user's to calculate this quantity and it is less dependent on the used XC functional.
the ZPE is related directly to vibrational energy of the given material or structure at 0K.
Find energy /enthalpy of Zn, O and ZnO separately
The difference in energies will give formation energy
...do a geometry optimization and a normal mode analysis (freq calculation) and sum over the frequencies of the normal modes:
EZPE= 0.5*ħ*Σi ωi
but I recommend you ..try to read basic textbooks before you try to do any kind of "science".
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