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.

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 – hole concentration in cm \(^{-3}\).
  • VBM_index (int) – lowest index of the integrated_dos array where the energy is more than than VBM.
Returns:

the energy (eV, referenced from the VBM) to which the holes 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.