jarvis.analysis.phonon.dos

Module to analyze phonon dos.

Module Contents

Classes

PhononDos

Module to analyze phonon dos.

Attributes

icm_to_eV
icm_to_thz
hbar
kB
e
Na
dos_entry

jarvis.analysis.phonon.dos.icm_to_eV = 0.000123981

jarvis.analysis.phonon.dos.icm_to_thz = 0.0299792458

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=[])

Bases: object

Module to analyze phonon dos.

debye_temperature(atoms=None)

Get Debye temperature.

heat_capacity(temperature=300)

Get heat capacity at a temperature.

vibrational_entropy(temperature=300)

Get heat vibrational entropy at a temperature.

phonon_isotope_scattering(atoms=None)

Get phonon-isotope scattering rate at natural isotopic abundance. Returns scattering rate in units of Hz.

jarvis.analysis.phonon.dos.dos_entry