[Pw_forum] Kpoints using tpiba_b

[Mohammed Ghadiyali]

Dear All,


I am trying to do recreate the one dimensional energy bands [fig 1] in the paper "Quantum Spin Hall effect in Graphene" by C. L. Kane (Ref 1). For it I need to give kpoints path as 0 to pi/a to 2pi/a.

So is this format correct


KPOINTS {tpiba_b}

2

0.0    0.0    0.0   100

1.0    0.0    0.0   100


OR


KPOINTS {tpiba_b}

3

0.0    0.0    0.0   50

0.5    0.0    0.0   50

1.0    0.0    0.0   50

OR

I am completely wrong

as in tpiba_b the band structure is defined in units of 2pi/a, Please do help.



Regards,

Ghadiyali Mohammed Kader.


Ref1: https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.95.226801

Quantum Spin Hall Effect in Graphene<https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.95.226801>
journals.aps.org
We study the effects of spin orbit interactions on the low energy electronic structure of a single plane of graphene. We find that in an experimentally accessible low temperature regime the symmetry allowed spin orbit potential converts graphene from an ideal two-dimensional semimetallic state to a quantum spin Hall insulator. This novel electronic state of matter is gapped in the bulk and supports the transport of spin and charge in gapless edge states that propagate at the sample boundaries. The edge states are nonchiral, but they are insensitive to disorder because their directionality is correlated with spin. The spin and charge conductances in these edge states are calculated and the effects of temperature, chemical potential, Rashba coupling, disorder, and symmetry breaking fields are discussed.


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