Example: Effective Mass (electron mobility)¶
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