Messages

1

General Questions and Answers / Re: clarifications in the application of voltage for the bulk configuration

« on: May 10, 2011, 19:02 »

thanks for your reply.i need to apply voltage perpendicular to layer.with this mail i attached my input file.if i apply voltage(+ or _ voltage) the bands are not shifting.could you tell me what mistake i did in my input file.

2

General Questions and Answers / clarifications in the application of voltage for the bulk configuration

« on: May 8, 2011, 20:45 »

i doing project in  Graphene on h-BN bilayer system.i need to apply voltage to the Graphene on h-BN bilayer system and i have to calculate Energy

gap.in the case of two probe system we can able to apply voltage using Source,Drain,gate.

But i am using Bulk configuration only.is it possible to apply voltage to the bulk configuration.if possible could you tell me the procedure.

3

General Questions and Answers / perpendicular electricfield

« on: March 7, 2011, 05:30 »

sir, 
    could you help me how to apply the perpendicular electric field to the bi-layer or trilayer graphene .how to shift the fermi level for the same.

4

General Questions and Answers / complex band structure

« on: March 3, 2011, 11:44 »

how can i obtain the complex band structure of a zigzag gnr?only the normal band structure option is available

5

General Questions and Answers / is it possible to apply voltage in molecule level

« on: March 3, 2011, 07:04 »

sir,
     from the Script generator new calculator charge option was not available in 10.8 but in 11.2 charge option is available.could you explain the use of that charge option.

    i need to apply voltage to GNR without source and drain.By varying the applied voltage i need to find out the Eg of GNR(in molecule level not in device level).could you explain me the procedure for how to do it.

6

General Questions and Answers / structure in 111 plane

« on: March 1, 2011, 10:21 »

could you tell me how to construct one structure in 111 plane.

7

General Questions and Answers / PDOS

« on: March 1, 2011, 07:11 »

I am using carbon,boron,nitrogen in my graphene structure.i need to calculate PDOS of carbon,boron,nitrogen.i calcutate DOS of the entire structure.In PDOS plot in the place of atomic indices what i have to take to get PDOS of carbon,boron,nitrogen.

8

General Questions and Answers / Re: some problem in 11.2

« on: February 25, 2011, 07:36 »

when i calculating the band gap of Graphene on h-BN structure using Bandgap analyser script file i didnt get correct value of bandgap,conduction band minimun & valance band maximum.with this i attached the picture of my band structure,conduction band minimun & valance band maximum of the same.

9

General Questions and Answers / some problem in 11.2

« on: February 25, 2011, 05:21 »

sir,
 i cant able to group the atoms in GNR using 11.2 version . if i try to copy the GNR structure it cant copy properly.with this i attached the copying error picture.

if i simulated the GNR for band structure calculation in 10.8 version.but when i open(same simulated output) with 11.2 version it cant show the  band structure output.

10

General Questions and Answers / error in calculating bandgap using script file.

« on: February 24, 2011, 14:51 »

i used bandstructure-analyzer.py in 11.2 version.it shows following error

Traceback (most recent call last):
  File "./zipdir/NL/GUI/Core/Runner.py", line 230, in run
  File "<string>", line 129, in analyzer
AttributeError: 'Bandstructure' object has no attribute 'spins'

but same file i simulated with 10.8 and using the script i didnt get error.

with this i attached the script file.

11

General Questions and Answers / Re: construction details of Graphene on hexagonal boron nitride bilayer system

« on: February 23, 2011, 06:13 »

thank you for your reply.i built the graphene from graphene nanoribbon option instead of ribbon i choose sheet option.but when i calculating energy it have some energy value.so i thought i wont be a 2D graphene.could you tell me how to construct 2D graphene using ATK.

12

General Questions and Answers / query regarding substrate region

« on: February 9, 2011, 14:33 »

sir,
i wanted to know if its possible to create a Si substrate or any other substrate for that matter(preferably Si) for a GNRFET.(just as we can insert the metal and dielectric region for designing the gate).

13

General Questions and Answers / query regarding mesh cutoff

« on: February 8, 2011, 08:08 »

sir,
 
while trying to run a problem with a mesh cut off of 100rydberg,pseudopotential error message was generated.

1.how is the grid mesh cut off determined for any simulation?is it determined by any material parameters?

2.can the mesh cut off be different for the source,drain and the channel regions?i.e if source and drain are given a mesh cut off of 50Ry,and the channel is given 75Ry will it run without any error?Or is the mesh cut off uniform throughout?How is it to be given and determined?

14

General Questions and Answers / Query regarding magnetic tunnel junction

« on: February 4, 2011, 06:15 »

I am working with Magnetic Tunnel Junction (MTJ). In the MTJ builder, can you please help me in finding out the number of layers in barriers, inner layer separation of surface layers, electrode/oxygen distance under surface layers for Fe/MgO/Fe MTJ, Ni/Al2O3/Ni MTJ, Fe/HfO2/Fe MTJ, Fe/SiO2/Fe MTJ, Fe/Al2O3/Fe MTJ, Si/Ta2O5/Si MTJ, Si/ZrO2/Si MTJ and Si/HfO2/Si MTJ..?? The number of layers in electrodes is taken as 4 and the number of layers in barrier is taken as 6 in my experiments. It would be really kind of you if you could help me out...

15

General Questions and Answers / doping with known concentration levels

« on: February 3, 2011, 12:46 »

sir,

i want to have a channel region with Linear doping concentration of 0.1365A^-1.how can this be implemented in atk (i.e doping with a certain concentration level)?

and regarding the reply given for the work function,it was mentioned that its not possible to set the work function parameter,except during post analysis..how is this possible during post analysis when the work function of the default metallic region is not known.