Energy Bands vs Distance

[Deepakgate]

Dear Sir,

I want to plot Energy Band Diagram( Energy vs Distance). I want to visualize Energy states at the interface. Please help me in doing so.

Thanks

[Petr Khomyakov]

You may do it using the projected local density of states (PLDOS) analysis as shown in the following tutorial http://docs.quantumwise.com/casestudies/ag_si_interface/ag_si_interface.html.

[Deepakgate]

Thanks for Replying.
Do I need to prepare PLDOS Phython file self, or is it available online somewhere.
Please help

[Petr Khomyakov]

PLDOS is an analysis object that can be added to the script in the VNL Scripter as any other analysis object, see also the tutorial if you want to do the analysis in a post-processing manner from a file.

[Deepakgate]

In the image attached, there is non option of PLDOS. Please see that and let me know how to add it.

[Deepakgate]

Please reply soon.

[Petr Khomyakov]

To calculate the PLDOS across an interface, one should build it as a one- or two-probe device, as done in the tutorial, http://docs.quantumwise.com/casestudies/ag_si_interface/ag_si_interface.html. In this case, the PLDOS analysis object will be available in the Scripter.

[Deepakgate]

Thankyou sir for helpful reply.

I want to ask you on more thing.
If I want to provide stress value myself at the interface. How can I do that.
I have stress potential data at interface. I need to provide it myself.
Please help in this regard.


Thanks

[Petr Khomyakov]

I am not sure about what you mean by "provide stress value myself at the interface". You may use the Interface Builder plugin in the Builder tools. In this case, you choose the lateral supercell for the interface structure, based on the mean interface strain value and the supercell size.

Usually, one wants to use a supercell with virtually no interface strain, but this might need to be compromised against the supercell size, which determines the computational cost of your interface calculations. So, you should adopt a supercell structure with a rather small interface strain, having in mind that you must be able to do the further calculations within a decent computational time. Also, the interface strain should not be too large to alter the physical characteristics of the interface that are relevant for your study.

[Deepakgate]

Ok Sir,
Thanks for an reply.
Now I want to do it in different way.
Suppose I have Silicon Nanowire and I want to change the bond length of Silicon atoms at the surface only. Then please suggest how to do it.
Thanks

[Petr Khomyakov]

For atom manipulation, you may try using the Move tool in the Builder, see http://docs.quantumwise.com/tutorials/builder_manual/builder_movetool/builder_movetool.html#section-move-tool.