Messages

1

General Questions and Answers / Re: vacuum

« on: February 19, 2018, 14:07 »

how is cell padding is used for vacuum

2

General Questions and Answers / vacuum

« on: February 18, 2018, 19:10 »

Sir,
please tell me how to introduce vaccum to avoid artificial inter-ribbon interactions in nanoribbon.

3

General Questions and Answers / RMTK

« on: February 4, 2018, 17:41 »

Please tell me how to set convergence parameter RMTKmax (the product of the smallest atomic sphere radii RMT and the plane wave cut off parameter, Kmax). The maximum l quantum number for the wave function expansion and the Gmax parameter (magnitude of largest vector in charge density Fourier expansion or the plane wave cutoff) in VNL ATK.

4

General Questions and Answers / Re: ZAlNNR

« on: February 4, 2018, 12:53 »

please give some answer

5

General Questions and Answers / ZAlNNR

« on: February 2, 2018, 17:24 »

Hello sir,
I have made hydrogen passivated zigzag AlN nanoribbon of width 3 Al atomes using the plugin and optimized it. The band gap is 2.78eV (as given in the paper"Electronic and magnetic properties of Cd-doped zigzag AlN nanoribbons from first principles" DOI 10.1007/s12598-015-0471-z), but I am getting 4.03517eV in ATK VNL. Please tell me what is the problem

6

General Questions and Answers / Re: PAW

« on: January 18, 2018, 11:22 »

Sir,
Is there any method or trick in atk with which I can get same results as obtained by PAW.

7

General Questions and Answers / PAW

« on: January 17, 2018, 19:33 »

Hello Sir,
Please tell me how can I apply PAW in atk

8

General Questions and Answers / Iso value

« on: January 9, 2018, 12:53 »

Hi sir,
I am calculating MPSH of the central region of a device at different biasing voltage, what iso value I should take to compare MPSH of different bias voltage?
Can I take default iso value at different bias ?
Should we take same iso value at different bias (for comparision at different bias) ?

9

General Questions and Answers / Re: antimonene monolayer

« on: January 2, 2018, 18:13 »

It is availabe in the paper "Atomically thin Group-V elemental films: Theoretical investigations of Antimonene Allotropes". DOI: 10.1021/acsami.5b02441

10

General Questions and Answers / antimonene

« on: December 26, 2017, 14:12 »

Sir,
Please tell me the lattice constants and space group of the puckered antimonene monolayer

11

General Questions and Answers / antimonene monolayer

« on: December 26, 2017, 14:07 »

Sir,
Please tell me how to make Puckered and Buckled antimonene monolayers.

12

General Questions and Answers / How Substitutional doping of 2d material with 3d material can be done

« on: December 13, 2017, 11:30 »

2d material such as graphene and 3d material such as GaN.
Can it be possible by replacing one atom of carbon by gallium and one atom by nitrogen

13

General Questions and Answers / nano comomposite

« on: November 9, 2017, 18:00 »

Please tell me how to make nano composite in VNL ATK