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