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transport direction for thin film
Date: 2018/04/24 15:28
Name: Prashant

Dear OpenMX Users,

I am working on metallic thin films. I am investigating transport properties of a thin film using OpenMX. The system is two-dimensional with 4nm thickness in the z direction. For this system my lattice vectors are

ax 0 0
bx by 0
0 0 cz

In this system the electrons transport is along a or b direction. Please let me know how to set the lattice vectors for lead and NEGF calculations. If I provide the lattice parameters (for lead calculations) as


ax 0 0
bx by 0
0 0 cz

the program gives me an error saying "some atomic positions overlap in the transport direction.
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Re: transport direction for thin film ( No.1 )
Date: 2018/06/11 19:25
Name: Prashant

Hi,
Does anyone have an idea how to solve the problem?
Thanks in advance.
Prashant
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Re: transport direction for thin film ( No.2 )
Date: 2018/06/11 22:51
Name: T. Ozaki

Dear Prashant,

Does your unit cell for the lead have enough thickness to ensure the conditions described
in the manual (http://www.openmx-square.org/openmx_man3.8/node116.html) as?

1. The localized basis orbitals $\phi$ in the region $C_0$ overlap with those in the regions
$L_0$ and $R_0$, but do not overlap with those in the regions $L_1$ and $R_1$.

2. The localized basis orbitals $\phi$ in the $L_i$ ($R_i$) region has no overlap with
basis orbitals in the cells beyond the nearest neighboring cells $L_{i-1}$ ($R_{i-1}$)
and $L_{i+1}$ ($R_{i+1}$).



Regards,

TO
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