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NEGF setup
Date: 2022/03/04 02:14
Name: Gurung

Hello OpenMx users,
I have a question about the NEGF setup for the central region and the lead.
--------L1|C|R1-----
1) L1 and R1 are the lead which I set up from the band calculations to get the hks hamiltonian.
1) C=L0|C|R0. I saw in the example set up in the work directory. L1 and L0 positions are taken to be same. Does L1 and L0 position should be same? Similarly for R1 and R0 position? I think they can be different because the interface of C and L0 may lead to change in positions of the atoms. Please correct me if I am wrong.
2) As the manual says, no rotation is required so with proper choice of the scf.Kgrid the following means same for the lead calculations

case 1:
x 0 0
0 y 0
0 0 z
with coordinate transformations of the lattice such that x is along lattice vector c.

case 2:
0 0 z
x 0 0
0 y 0

without any coordinate transformation.


Thank you
Gurung
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Re: NEGF setup ( No.1 )
Date: 2022/06/17 07:34
Name: T. Ozaki

Hi,

> C=L0|C|R0. I saw in the example set up in the work directory. L1 and L0 positions are taken to be same. Does L1 and L0 position
> should be same? Similarly for R1 and R0 position? I think they can be different because the interface of C and L0 may lead
> to change in positions of the atoms. Please correct me if I am wrong.

Such a structural relaxation should be included in modelling of the C0 region.
L1 should be L0 in atomic coordinates due to the NEGF set-up.


> As the manual says, no rotation is required so with proper choice of the scf.Kgrid the following means same
> for the lead calculations

The a-axis is the transport direction, and the b- and c-axes are perpendicular to the a-axis.
The k-grids should be considered to the b- and c-axes.

Regards,

TO
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