Author Topic: how to calculate orbital isosurfaces in two probe system  (Read 3416 times)

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Offline sweta

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hello quantumwise team,

I want to know how we can do orbital isosurface study of two probe system using ATK-VNL.

Kindly help!
 


Offline zh

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Re: how to calculate orbital isosurfaces in two probe system
« Reply #1 on: May 6, 2014, 12:36 »
what is the meaning of "orbital isosurface"? Please state more clearly what you want to do. I never heard of such terminology before.

Offline sweta

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Re: how to calculate orbital isosurfaces in two probe system
« Reply #2 on: June 9, 2014, 11:54 »
Dear Zh,

For eg. in Comp. Mat. Sci. 27, 151 (2003) K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón. Comp. Mat. Sci., 27, 151, 2003, eigen states of MPSH (fig 3 (c)) and Isosurface of the induced density & contour plot of potential drop at 1 V (fig. 4 (b)) both are calculated. It seems that both the figures are same just having the difference of applied bias. so why they use different name like eigen state and Isosurface?

Kindly reply!

Thanks in advance..

Offline sweta

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Re: how to calculate orbital isosurfaces in two probe system
« Reply #3 on: June 9, 2014, 13:53 »
Dr. Blom,

Kindly help to answer my question