Recent Posts

Pages: [1] 2 3 ... 10
1
Questions and Answers / Re: InSe
« Last post by Ulrik G. Vej-Hansen on Today at 09:57 »
This is a ridiculous claim. We have plenty of tutorials showing how to analyze graphene in many forms. Please make a sketch of the device you want to create, if we are to help you create it.
2
OK, thanks Petr.
3
Questions and Answers / Re: InSe
« Last post by Emre.Bolghon on Today at 07:57 »
as told you by this software you can not analyze a hexagonal nanosheet :-\
4
Questions and Answers / Re: Mobility
« Last post by Inaoton on Yesterday at 15:07 »
Thank You Petr   :)
6
It is totally up to you how to constrain the geometry in this calculation.  See https://docs.quantumwise.com/tutorials/geometry_optimization/geometry_optimization.html for some guidelines on geometry optimization. Note that the computational settings are to be chosen to achieve convergence of the physical quantities of your interest, e.g., total energy.
7
Questions and Answers / Re: Mobility
« Last post by Petr Khomyakov on Yesterday at 14:36 »
Dynamical Matrix, Hamiltonian Derivatives and Electron Phonon Coupling are calculated in step 1 and 2A, so that you do not need to redo the calculations in step 3A, and just use Analysis-from-file object in the Scripter.  This part is missing in the tutorial, and we will update it asap. Thank you for spotting this bug.
8
Questions and Answers / Re: Mobility
« Last post by Inaoton on Yesterday at 12:51 »
Could you please reply  ;)
9
Hi

I have formed a silicon nanoribbon with the bond length of 2.2A and buckling of 0.43A as given in various papers. However I don't know how to optimize this geometry, i.e. selecting the k-point sampling and setting the optimize geometry part, especially in which coordinates (x, y, z) to constrain the cell? I'd be glad if you help about this question please.

P.S. I have attached the silicon nanoribbon unit cell to this post.

Best regards
Jimmy
10
Questions and Answers / Re: InSe
« Last post by Ashley.amanta@gmail.com on August 15, 2018, 15:35 »
Thank you so much for your reply, but I have another question, which step the structure should change to hexagonal?!
You did not say that and when I build the InSe by your way and change the structure to hexagonal I think the band structure become wrong!!
I attached band structures for InSe 4.4 and InSe 2.2.
Also, when I build a device as you have guided, K point is active in three directions, is it right?

Thanks for your response
Pages: [1] 2 3 ... 10