Effective Mass¶
EffectiveMass
Enabled Yes/No
KPointCoord float_list
NumAbove integer
NumBelow integer
StepSize float
End
EffectiveMass- Type
Block
- Description
In a semi-conductor, the mobility of electrons and holes is related to the curvature of the bands at the top of the valence band and the bottom of the conduction band. With the effective mass option, this curvature is obtained by numerical differentiation. The estimation is done with the specified step size, and twice the specified step size, and both results are printed to give a hint on the accuracy. The easiest way to use this key is to enabled it without specifying any extra options.
Enabled- Type
Bool
- Default value
No
- GUI name
Effective mass
- Description
Compute the EffectiveMass.
KPointCoord- Type
Float List
- Unit
1/Bohr
- Recurring
True
- GUI name
At K-point
- Description
Coordinate of the k-points for which you would like to compute the effective mass.
NumAbove- Type
Integer
- Default value
1
- GUI name
Include N bands above
- Description
Number of bands to take into account above the Fermi level.
NumBelow- Type
Integer
- Default value
1
- GUI name
Include N bands below
- Description
Number of bands to take into account below the Fermi level.
StepSize- Type
Float
- Default value
0.001
- Description
Size of the step taken in reciprocal space to perform the numerical differentiation