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1

General Questions and Answers / Calculation the bandstructure of bilayer AGNR with relative motion

« on: October 9, 2014, 12:31 »

Hi

 i'm a moderate user of ATK and have no problem with mono-layer GNR  but i have made a bilayer AGNR configuration with relative sliding motion as shown in the images. i want to turn it into device and calculate the transmission spectrum, but before turning it into device, i want to obtain the bandstructure of the configuration.  i'm using Slater-Koster method (ATK-13.8.1). could you please tell me:

1- how many k-point samples i should insert in a , b and c directions?

2- which basis set is prefered? there are only three options , Hobbit ,CP2k selfconsistent and CP2k non-selfconsistent.

3- what boundary conditions should be selected for poisson solver? are the default conditions suitable?
 
i'm looking forward to your answers.
very thank.

2

General Questions and Answers / strain on CNT

« on: October 3, 2014, 22:54 »

for uniaxial strain on CNT we can change the lattice parameter in Z or C direction when fractional coordinates constant is kept.for example assume the C parameter is 1nm. when we change it to 1.1nm, it means we have applied 10%  tensile strain on CNT. for 10% compressive strain, the C parameter should be changed to 0.9nm. is it correct?