effmass.dos¶
A module for analysing DOSCAR data.
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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: 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.
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effmass.dos.
find_dos_CBM_index
(Data)[source]¶ Finds the highest index of the
integrated_dos
array where the energy is less thanCBM
.Parameters: Data (Data) – Instance of the Data class. Returns: the highest index of the integrated_dos
array where the energy is less thanCBM
.Return type: int
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effmass.dos.
find_dos_VBM_index
(Data)[source]¶ Finds the lowest index of the
integrated_dos
array where the energy exceedsVBM
.Parameters: Data (Data) – Instance of the Data class. Returns: the lowest index of the integrated_dos
array where the energy exceedsVBM
.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: 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.