PDOS

sisl.physics.phonon.PDOS(E, mode, hw, distribution='gaussian')[source]

Calculate the projected density of modes (PDOS) onto each each atom and direction for a set of energies, E, with a distribution function

The \(\mathrm{PDOS}(E)\) is calculated as:

\[\mathrm{PDOS}_\alpha(E) = \sum_i \epsilon^*_{i,\alpha} \epsilon_{i,\alpha} D(E-\hbar\omega_i)\]

where \(D(\Delta E)\) is the distribution function used. Note that the distribution function used may be a user-defined function. Alternatively a distribution function may be aquired from distribution.

\[\mathrm{DOS}(E) = \sum_\alpha\mathrm{PDOS}_\alpha(E)\]

Parameters:

E (ndarray) – energies to calculate the projected-DOS from
mode (ndarray) – eigenvectors
hw (ndarray) – eigenvalues
distribution (Literal['gaussian', 'lorentzian', 'fermi', 'bose-einstein', 'cold', 'step-function', 'heaviside'] | ~typing.Callable[[ArrayLike], ~numpy.ndarray]) – a function that accepts \(E-\epsilon\) as argument and calculates the distribution function.