Re: [SIESTA-L] electrostatic potential

-l-requ...@uam.es <siesta-l-requ...@uam.es> em nome de Laura O. <laura.o.vendr...@gmail.com> Enviado: sexta-feira, 13 de abril de 2018 22:34 Para: siesta-l@uam.es Assunto: Re: [SIESTA-L] electrostatic potential Obrigada Julio! Estou indo por essas

Re: [SIESTA-L] electrostatic potential

Obrigada Julio! Estou indo por essas dicas também.. - Dear Zahra, The value of the total electrostatic potential of a molecule is defined as the sum of the hartree potential plus the local pseudopotential. So..

Re: [SIESTA-L] electrostatic potential

Dear Laura, If you have installed siesta with netcdf support, my suggestion is using sisl utility. In this regard, you need to work with ElectrostaticPotential.grid.nc file (created by transiesta), and sgrid command in sisl. for more information see https://doi.org/10.5281/zenodo.597181;

[SIESTA-L] electrostatic potential

Dear users, I need to know the value of the total electrostatic potential of a molecule, defined as the sum of the hartree potential plus the local pseudopotential. I produced SystemLabel.VH. How can I do it? Best, Laura

[SIESTA-L] Electrostatic Potential

Dear users, I need to know the value of the total electrostatic potential of a molecule, defined as the sum of the hartree potential plus the local pseudopotential. I produced SystemLabel.VH. How can I do it? Best, Laura

Re: [SIESTA-L] electrostatic potential

Dear Nick, Thank you for your clarification. Best, Zara On Fri, Oct 6, 2017 at 12:39 PM, Nick Papior wrote: > The difference between the Hartree electrostatic potential VH(v) - VH(0) > is the potential induced by the applied bias. You may refer to this as the > potential

Re: [SIESTA-L] electrostatic potential

The difference between the Hartree electrostatic potential VH(v) - VH(0) is the potential induced by the applied bias. You may refer to this as the potential profile or potential drop in the device region. For instance the potential profile shown in this article www.doi.org/10.1039/c5cp04613k is

[SIESTA-L] electrostatic potential

Dear all, If we consider for example pure GNR device, we expect that the Hartee electrostatic potential drops linearly through the device length. In the situation that we have some p-dope or n-dope impurity atoms the electrostatic potential evolution is not linearly anymore , however if we

Re: [SIESTA-L] electrostatic potential

Maybe it is the influence of the semi-infinite leads but I am not sure. Have you done your calculation of electrostatic potential with SIESTA? Also, perhaps, you can subtract this potential from the potential you get at higher voltages. On Sun, Aug 13, 2017 at 11:41 PM, Nick Papior

Re: [SIESTA-L] electrostatic potential

If your system is a semi-conductor (gapped nano-ribbon) then the fermi level of the electrodes and the device need not coincide. In such cases there is an intrinsic offset in the potential between the two calculations and the band-bending you see is introduced. This is what I *presume* is the

[SIESTA-L] electrostatic potential

Dear transiesta users, I am studying the transport properties of phosphorene nanoribbons, and I have calculated the electrostatic potential vs the transport direction. As my electrodes are same as scattering region, it is expected that the electrostatic potential of the scattering region, at the

[SIESTA-L] electrostatic potential in transiesta calculations

Dear transiesta users, I am studying the transport properties of phosphorene nanoribbons, and I have calculated the electrostatic potential vs the transport direction. As my electrodes are same as scattering region, it is expected that the electrostatic potential of the scattering region, at the

[SIESTA-L] Electrostatic potential surface

I need to explore energy landscape of Hydrogen dynamics in amorphous Si. Is there any provision to calculate electrostatic potential surfaces of my system using siesta Naseem