Messages

1

General Questions and Answers / Re: Geometry optimization of Nanoparticle TiO2

« on: April 26, 2021, 11:12 »

Dear ATK users
Thank you for your reply
I checked the reference of forcefield and it is for nanoparticle: S. Kim, A. C. van Duin, and J. D. Kubicki, Molecular dynamics simulations of the interactions between TiO2 nanoparticles and water with Na+ and Cl-, methanol, and formic acid using a reactive force field, Journal of Materials Research, 28, p. 513, 2013.
I also used LCAO calculation and the result of optimization for TiO2 NP is the same as forcefield calculation.

Best regards

2

General Questions and Answers / Geometry optimization of Nanoparticle TiO2

« on: April 21, 2021, 13:04 »

Dear Quantumatk users
I built a TiO2 nanoparticle like sphere from anatase phase using wurlff constructor. After that I optimized it using force field calculator. As a result, the optimized nanoparticle structure was completely distorted or deformed from the original structure.
               
My question, if there is any option that can reduce this distortion.
Because, I found in many published papers that the optimized structure of TiO2 NP is not distorted like I obtained.
Thank you for your help

3

General Questions and Answers / Absorption coefficient

« on: March 21, 2021, 13:14 »

Dear Users,

I would like to know if we can calculate the absorption coefficient spectrum of molecule by using quantumATK code.

Thank you for your help

Regards

4

General Questions and Answers / Re: Band structure calculation of BN monolayer

« on: January 11, 2021, 15:55 »

I am sorry but I don't agree with you.

I used the same space group P-6m2 for BN 1*1 and BN 6*6

I calculated the band structure using VASP code for the same structures. I obtained the VBM at K point for both structures.

5

General Questions and Answers / Band structure calculation of BN monolayer

« on: January 10, 2021, 10:07 »

Dear Users,

I calculated the Band structure of BN monolayer (hexagonal) for unit cell (2 atoms), I obtained the direct band gap at K point. after I calculated the band structure of BN (6 * 6)  monolayer (hexagonal) with (30 B and 30 N), I found the direct band gap at Gamma point. Please, could explain me why I obtain this difference?

thank you for your help 

6

General Questions and Answers / geometry optimize section

« on: November 24, 2020, 09:14 »

Dear Users
Could explain me the meaning of
Fix lattice vectors,
fix bravais lattice type and
fix volume
thank you