Struct MerminPenn 

pub struct MerminPenn { /* private fields */ }

The Mermin-ELF inelastic model: a fit of Mermin oscillators to one optical ELF, extended to finite momentum by the Mermin function, and the DIIMFP, IMFP and stopping power built from it. See the module docs.

Implementations

impl MerminPenn

pub fn new(elf: OpticalElf, fit: MerminFit) -> Result<Self, ElectronDataError>

The model of fit, a fit to elf (Fermi energy zero, default tolerance). Oscillators of zero amplitude are carried in the fit report but do not contribute.

pub fn fit( elf: OpticalElf, options: &MerminFitOptions, ) -> Result<Self, ElectronDataError>

Fit elf with options (fit_mermin_oscillators) and build the model from the result.

pub fn with_fermi_energy_ev( self, fermi_ev: f64, ) -> Result<Self, ElectronDataError>

Set the Fermi energy (eV, finite and non-negative), as for the Penn models: energies are kinetic energies above the Fermi level and the kinematics use T' = T + E_F.

pub fn with_relative_tolerance( self, rel_tol: f64, ) -> Result<Self, ElectronDataError>

Set the relative integration tolerance, in [1e-9, 1e-2].

pub fn optical_elf(&self) -> &OpticalElf

The optical ELF the oscillators were fitted to.

pub fn fit_report(&self) -> &MerminFit

The fit: parameters, residuals, f-sum and P_eff.

pub fn fermi_energy_ev(&self) -> f64

The Fermi energy, eV.

pub fn relative_tolerance(&self) -> f64

The relative integration tolerance.

pub fn loss_function(&self, q_per_m: f64, loss_ev: f64) -> f64

Im[-1/ε(q, ω)] of the Mermin-ELF model at momentum transfer q (m⁻¹) and energy loss ω (eV). At q = 0 it is the fitted Drude-Lorentz ELF.

pub fn diimfp_per_m_ev( &self, energy_ev: f64, loss_ev: f64, ) -> Result<f64, ElectronDataError>

The DIIMFP p(T, ω) (S2017 eq. (2), nonrelativistic) in m⁻¹ eV⁻¹ at kinetic energy energy_ev above the Fermi level and loss loss_ev. Zero for ω <= 0 or ω > T.

pub fn imfp_and_stopping( &self, energy_ev: f64, ) -> Result<InelasticPoint, ElectronDataError>

The inverse IMFP (m⁻¹) and the stopping power (eV/m) at kinetic energy energy_ev above the Fermi level.

pub fn imfp_m(&self, energy_ev: f64) -> Result<f64, ElectronDataError>

The inelastic mean free path λ(E), m.

pub fn stopping_power_ev_per_m( &self, energy_ev: f64, ) -> Result<f64, ElectronDataError>

The stopping power S(E), eV/m.

pub fn tabulate( &self, energies_ev: &[f64], ) -> Result<Vec<InelasticPoint>, ElectronDataError>

IMFP and stopping power on a grid of energies, in order. Sequential and deterministic.

Trait Implementations

impl Clone for MerminPenn

fn clone(&self) -> MerminPenn

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for MerminPenn

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.