QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on October 29, 2014, 23:41

Title: how to get charge density difference and average local potential for a contact
Post by: njuxyh on October 29, 2014, 23:41

Hi all:

i want to study the interface of metal-semiconductor contact. and i have seen some paper, found they often use charge density difference, ELF, and local potential to analysis to interface information. for example(see picture).i know ELF ATK can compute directly.but the other two quanlities i do not know how to get and plot?

please help me, my atk version is 13.8.1. thanks very much.

Title: Re: how to get charge density difference and average local potential for a contact
Post by: Umberto Martinez on November 4, 2014, 10:04

in ATK 13.8 you can analyze electron densities and potential through ElectronDensity, ElectronDifferenceDensity, ElectrostaticDifferencePotential, EffectivePotential for example.
Check corresponding entries in the Reference Manual
http://www.quantumwise.com/documents/manuals/ATK-13.8/ReferenceManual/

you can then use the Projector 1D to analyze the objects as your reference.
In ATK 2014 you can also easily perform operations between different grids with the Grid Operation tool.

see for example http://quantumwise.com/publications/tutorials/item/820-ni-silicide-si-interfaces#h6-electron-density
for some usage example.