PSPs for different bondings

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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atha1984
Posts: 4
Joined: Thu Sep 19, 2013 3:37 pm

PSPs for different bondings

Post by atha1984 » Thu Feb 11, 2016 5:21 pm

Dear all,

I am simulating an interface of a III-V semiconductor and a metal. As the bonding nature changes across the
interface ( semiconductor, semiconductor-metal, metal) I wondered what pseudo potentials were best to use possibly
depending on the site position with regard to the interface;e.g Hartree-Fock PSPs?

Kind wishes, Atefeh

Homnath
Posts: 5
Joined: Mon Feb 29, 2016 11:22 am

PSPs for different bondings

Post by Homnath » Mon Mar 07, 2016 7:37 am

How to get the psps for di-atomic and tri-atomic molecules? And how to create defects and vacancies in the system?
I am presently working with ZnO molecules.
please help me...

Homnath
Posts: 5
Joined: Mon Feb 29, 2016 11:22 am

Re: PSPs for different bondings

Post by Homnath » Tue Mar 15, 2016 11:42 am

finally i got the answer..and it may be useful for someone having same question..
we don't have to get the psps separately for different compounds, we have to use the psps for its element.

john21wall
Posts: 1
Joined: Thu May 05, 2016 1:32 pm

Re: PSPs for different bondings

Post by john21wall » Fri May 06, 2016 12:47 pm

pseudopotentials can also be measured by using metal atoms and analysing the meanfield deviations by varying the intensity of the magnetic field in the environment. This will be like cloud potentials. Possible applications are like measuring the pitch by varying the volume field in ferromagnetic musical tapes. Just a guess from my String Theoretic Econophysics research. I hope it is of some help. Earl Chair Prof. Dr. SKM QC EPS Fellow (In) MES MRES MAICTE

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