How to get debye_temperature?


#1

Hi, does anyone know how to get the debye temperature of materials? I see the debye_temperature property in some classes in the api documents. Thanks a lot!


#2

Currently you can estimate the debye temperature from the elastic tensor using methods in pymatgen. Note that these might have significant error, due either to errors in the elastic tensor itself or errors in the approximations in the methods used below. You can see the source code and documentation for these methods here.

from pymatgen import MPRester, Structure
from pymatgen.analysis.elasticity import ElasticTensor
mpr = MPRester()
data = mpr.get_data("mp-140")[0]
structure = Structure.from_str(data['cif'], 'cif')
elastic_tensor = ElasticTensor.from_voigt(data['elasticity']['elastic_tensor'])
print(elastic_tensor.debye_temperature(structure))
print(elastic_tensor.debye_temperature_from_sound_velocities(structure))
print(elastic_tensor.debye_temperature_gibbs(structure))

#3

Thank you very much!


#4

You may read of thermodynamic methods in my paper: L. Glasser, dx.doi.org/10.1021/ic400617u | Inorg. Chem. 2013, 52, 6590−6594