effmass.dos¶

A module for analysing DOSCAR data.

effmass.dos.electron_fill_level(Data, volume, concentration, CBM_index)[source]¶

Finds the energy to which a given electron concentration will fill the density of states in integrated_dos.

Uses linear interpolation to estimate the energy between two points given in the DOSCAR.

Parameters

Data (Data) – Instance of the Data class.
volume (float) – volume of the unit cell in angstrom \(^3\).
concentration (float) – electron concentration in cm \(^{-3}\).
CBM_index (int) – highest index of the integrated_dos array where the energy is less than CBM.

Returns

the energy (eV, referenced from the CBM) to which the electrons will fill. For the case where the concentration specified would fill all states specified by integrated_dos, None is returned.

Return type

float

Notes

The precision of the result will depend upon the energy resolution in the DOSCAR.

effmass.dos.find_dos_CBM_index(Data)[source]¶

Finds the highest index of the integrated_dos array where the energy is less than CBM.

Parameters: Data (Data) – Instance of the Data class.
Returns: the highest index of the integrated_dos array where the energy is less than CBM.
Return type: int

effmass.dos.find_dos_VBM_index(Data)[source]¶

Finds the lowest index of the integrated_dos array where the energy exceeds VBM.

Parameters: Data (Data) – Instance of the Data class.
Returns: the lowest index of the integrated_dos array where the energy exceeds VBM.
Return type: int

effmass.dos.hole_fill_level(Data, volume, concentration, VBM_index)[source]¶

Finds the energy to which a given hole concentration will fill the density of states in integrated_dos.