Beryllium monolayer

elphmod.models.be.coupling(q1=0, q2=0, q3=0, k1=0, k2=0, k3=0, **ignore)

Calculate coupling as in Appendix D.2.2 of doi:10.26092/elib/250.

elphmod.models.be.create(prefix=None, rydberg=False, divide_mass=True)

Create tight-binding, mass-spring, and coupling data files for beryllium.

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.be.dynamical_matrix(q1=0.0, q2=0.0, q3=0.0)

Calculate phonons as in Appendix D.2.2 of doi:10.26092/elib/250.

elphmod.models.be.hamiltonian(k1=0.0, k2=0.0, k3=0.0)

Calculate electrons as in Appendix D.2.2 of doi:10.26092/elib/250.