Example: Effective Mass (electron mobility)

Download EffectiveMass.run

An effective mass calculation is about the curvature of band at the top of the valence band and the bottom of the conduction band. This is obtained by numerical differentiation.

It can be done for systems with 1D, 2D, or 3D translational symmetry.

The easiest way to use this feature is to specify an empty EffectiveMass key-block (so leave out the NumAbove, NumBelow, and UniqueKPoints).

Example 1D:

"$ADFBIN/band"  << eor
DefaultsConvention 2014

TITLE 1D Al Chain

EffectiveMass
   StepSize 0.001
   NumAbove 4
   NumBelow 2
   UniqueKPoints 1 2 3
End

UNITS
   length Angstrom
   angle Degree
END

ATOMS
   Al  0.0 0.0 0.0
END

Lattice
   2.12440502 -0.000000 0.0
End

BasisDefaults
   BasisType DZ
   Core Large
End

XC
   LDA SCF VWN
END

end input
eor

rm -f RUNKF

Example 2D:

"$ADFBIN/band"  << eor
DefaultsConvention 2014

TITLE MoS2Slab

relativistic zora

EffectiveMass
End

UNITS
   length Angstrom
   angle Degree
END

Atoms Mo
   Mo     -1.626960686     0.313108730     0.000000000
   S       0.000000000     1.252434919     1.547040825
   S       0.000000000     1.252434919    -1.547040825
End

Lattice
           1.626960686    -2.817978569     0.000000000
           1.626960686     2.817978569     0.000000000
End

BasisDefaults
   BasisType DZ
   Core Large
End

end input
eor

rm -f RUNKF

Example 3D:

"$ADFBIN/band"  << eor

DefaultsConvention 2014

NumericalQuality Basic

KSpace
   Quality Normal
End

TITLE ZnO

Tails bas=1e-8

EffectiveMass
   NumAbove 2
   NumBelow 2
End

UNITS
    length Angstrom
    angle Degree
END

ATOMS
   Zn  1.625 0.9381941876 0.0
   Zn  1.625 -0.9381941878 2.615
   O   1.625 0.9381941876 1.96125
   O   1.625 -0.9381941878 4.57625
END

Lattice
   1.625 -2.814582562 0.000000
   1.625 2.814582562 0.000000
   0.000000 0.000000 5.23
End

BasisDefaults
   BasisType DZ
   Core Large
End

end input
eor