QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: xiaoling on September 23, 2009, 05:13

Title: scattering area
Post by: xiaoling on September 23, 2009, 05:13

  hello
 I want to add the periodicity configuration into the two-probe system. Can I realize this situation?
 Thanks for your help.

Title: Re: scattering area
Post by: zh on September 23, 2009, 08:42

For a two-probe system, the periodicity in the x and y directions is included by default. The conductor in the scattering region can be a molecule or a part of bulk materials.  For the latter case, one may do the following ways:
i). choose a suitable plane of bulk material and cleave it to make a slab. Here one should be take care about the lattice match problem. That is to say, the cross area (i.e., x and y directions) of scattering region should be same to the one of electrodes.
ii). prepare the xyz file for the created slab.
iii). import the xyz file and add it to the two-probe system. This is very similar to the construction of a two-probe system with molecule in the scattering region.