TaS2
- elphmod.models.tas2.coupling(q1=0, q2=0, q3=0, k1=0, k2=0, k3=0, **ignore)[source]
Calculate coupling according to Eq. (B4) of PRB 101, 155107 (2020).
- elphmod.models.tas2.create(prefix=None, rydberg=False, divide_mass=True)[source]
Create tight-binding, mass-spring, and coupling data files for TMDCs.
- Parameters:
- prefixstr, optional
Common prefix or seedname of data files. If absent, no data is written.
- rydbergbool, default False
Store tight-binding model in Ry rather than eV?
- divide_massbool, default True
Divide force constants and electron-phonon coupling by atomic masses and their square root, respectively?
- Returns:
- object
Tight-binding model.
- object
Mass-spring model.
- object
Localized electron-phonon coupling.
- elphmod.models.tas2.dynamical_matrix(q1=0.0, q2=0.0, q3=0.0)[source]
Calculate phonons as in Sec. 2.4.3.2 of doi:10.26092/elib/250.
The DFPT force constants come from Fig. 3 (f-j) of PRX 13, 041009 (2023). Load spring “TaS2-SR” on https://janberges.de/spring to visualize them.