jarvis.analysis.phonon.dos

Module to analyze phonon dos.

Module Contents

Classes

PhononDos

Module to analyze phonon dos.

Attributes

icm_to_eV

hbar

kB

e

Na

jarvis.analysis.phonon.dos.icm_to_eV = 0.000123981
jarvis.analysis.phonon.dos.hbar = 6.582119569e-16
jarvis.analysis.phonon.dos.kB = 8.617333262145e-05
jarvis.analysis.phonon.dos.e = 1.60217662e-19
jarvis.analysis.phonon.dos.Na = 6.0221409e+23
class jarvis.analysis.phonon.dos.PhononDos(phonon_dos=[], phonon_freq_cm=[])[source]

Bases: object

Module to analyze phonon dos.

debye_temperature(self, atoms=None)[source]

Get Debye temperature.

heat_capacity(self, temperature=300)[source]

Get heat capacity at a temperature.

vibrational_entropy(self, temperature=300)[source]

Get heat vibrational entropy at a temperature.