Topics

1

General Questions and Answers / Structural and thermodynamic stability of a two-probe model

« on: August 4, 2021, 13:49 »

Dear All,

Is it possible to comment on the structural and thermodynamic stability of a two-probe model?

Thank you.
Gaurav

2

General Questions and Answers / Spin degeneracy in left/right electrode (2-probe model)

« on: October 13, 2020, 15:41 »

Dear all,

Various approaches have been utilized to break the spin degeneracy in ZGNRs, one of them is by applying an external electric field.
I want to design a 2-probe model, where we can have half-metallic electrodes via. electric field. I have attached a sample device model for your reference. Is it the right way to design??

Thank you so much!

3

General Questions and Answers / Optimization of device central region

« on: October 2, 2020, 07:50 »

Dear all,

I have a query related to relaxing the device central region as mentioned in the following tutorial:
 https://docs.quantumatk.com/tutorials/fe_mgo_fe/fe_mgo_fe.html#femgofe-relax 

How can be we perform  optimization of similar system (mainly 2-probe model for PC/APC spin transport) if we have modified the left/right electode via substitutional doping or adsorbtion to induce magnetism?? As implying constraint type to rigid/fixed to electrode extensions will prevent necessary changes at substitution or adsorption site.

Thank you in advance.

4

General Questions and Answers / Regarding electron exchange and correlation functional in spin transport

« on: September 10, 2020, 19:56 »

Dear All,

Which electron exchange and correlation functional is better suited with the  SGGA calculation for spin transport in 1D material?
Is it PBE or RPBE functional?

Thanks in advance.

5

General Questions and Answers / Spin Orbit coupling in Silicene Nanoribbon

« on: October 30, 2019, 18:28 »

Dear all,

I am trying to study the impact of substitutional doping in buckled silicene armchair nanoribbon in Quantum ATK 2019.3 version and followed the tutorial entitled 'Spin-orbit splitting of semiconductor band structures " for Si as a reference.
https://docs.quantumatk.com/tutorials/spin_orbit_bandstructures/spin_orbit_bandstructures.html#dyu1989spin

 I have taken exchange correlation functional to “SMGGA" along with OMX pseudopotentials. But, i am not getting a splited VB maximum band. Kindly help me out.

6

General Questions and Answers / SET: IndexError: index 2 is out of bounds for axis 1 with size 2

« on: September 10, 2017, 07:28 »

Good Morning to all,

I am using ATK-VNL version 2016.0 for Single_electron transistor based on different molecule as per Benzene Single-Electron Transistor Tutorial Version 2015.2.
Till Gate voltage scan,I havn't got any error.But,For read total energy and total Vs gate voltage earlier i got intended block error for python script but i sorted it out by proper
Tab positioning.
Now,For total energy Vs gate voltage script iam getting following error:

C:\Users\HPi7007\Desktop\Pentacene_SET\readTotalEnergy.py:16: FutureWarning: comparison to `None` will result in an elementwise object comparison in the future.
  if file_data == None:
Traceback (most recent call last):
  File "TEvsVg.py", line 13, in <module>
    voltage,energy = readTotalEnergy('pentacene_set'+str(q)+'.nc')
  File "C:\Users\HPi7007\Desktop\Pentacene_SET\readTotalEnergy.py", line 39, in readTotalEnergy
    return gate_voltage_list[index_list], total_energy_list[index_list]
IndexError: index 2 is out of bounds for axis 1 with size 2

I am attaching .py file for both script.

Thanking you!