Messages

1

General Questions and Answers / Extra band line in band structure plot compared to DOS

« on: June 19, 2021, 21:26 »

Dear experts,
I have performed an electron properties calculation. I have properly optimized the structure before running the calculations.
Upon analyzing the result, an extra band line(marked by red color) is observed in the conduction band region whereas in the dos plot there is no such states present.
I have attached the band and the dos plot.
Please suggest to me how to resolve this one.

2

General Questions and Answers / Re: Zig-Zag CNT

« on: June 18, 2021, 10:34 »

Thank you very much for replying to such a basic question, sir. Surely, I will try to catch up with the basics.

3

General Questions and Answers / Zig-Zag CNT

« on: June 17, 2021, 20:57 »

Dear VNL-ATK users and experts,
I want to design a zig-zag carbon nanotube of different chirality. But when I open the nanotube builder, there is no option for edge zigzag or armchair. Can anyone highlight, how the builder designs the ZZ CNTS or any other nanotubes with zig-zag and armchair edges?

4

General Questions and Answers / Charge Density Difference Calculation

« on: June 16, 2021, 23:09 »

1. I am currently working on a gas sensor. I can perform most of the calculations. As most of the published articles have reported charge density difference calculations using VASP.  Is the CDD calculation possible in ATK as I have performed electron density, electron density difference calculations? What is the correct way to perform a charge density difference calculation in ATK to visualize the charge transfer phenomena between the host materials and the gas?
I went through the questions reported in the forum, but nowhere I could find a satisfactory suggestion. Hoping for your helpful suggestions and guidance.