Messages

46

General Questions and Answers / different Transmission

« on: November 14, 2019, 14:40 »

Dear Sir,

Why the Transmission in the Projected Local DOS (with the Device DOS method) is different from the transmission spectrum, as shown in the attachment.
Thanks.

47

General Questions and Answers / Optical transition matrix element

« on: November 12, 2019, 04:16 »

Dear Sir
Can ATK(2019.3) give the “Optical transition matrix element” of a 2D material?  Thanks.

48

General Questions and Answers / Berry curvature

« on: September 26, 2019, 15:55 »

Dear Sir,
Can ATK (2019.3) calculate the Berry curvature?  Thanks.

49

General Questions and Answers / Optimization structure

« on: September 17, 2019, 02:08 »

Dear Sir,
How to fix the Space Group and the Bravais Lattice type as optimize the geometry of one 2D material?  i.e. let the both parameters remain unchanged.

Thanks.

50

General Questions and Answers / Re: Spectral function

« on: August 13, 2019, 02:42 »

Dear Dr. Stradi ,

Thank you so much.
I can get the Fig. 3(a) by calculating the surface band.   Can you give more details about how to get the Fig. 3(b), Fig. 3(c), and Fig. 3(d), which seems different from Fig. 3(a).

Thanks again.

51

General Questions and Answers / Spectral function

« on: August 11, 2019, 14:41 »

Dear Sir,
Recently, I read your paper [Nano Lett. 2017, 179, 5626-5633 ]. Can you give some details about how to obtain the  Spectral function，such as Fig. 3(b) and  Fig. 5(a).   I use the VNL 2019.3. 

Thank you so much!

52

General Questions and Answers / structure optimization

« on: April 2, 2019, 10:01 »

Dear Sir,
I want to relax the hexagonal unit of graphene, i.e., keeping the hexagonal lattice type and P6/mmm space group,  relaxing X and  Y but fix the vacuum layer along Z. 
However,  it seems that each parameter (Fix latttice Vector, Fix space group, and Fix Bravais lattice type) can not work with another?

how to deal with it?

Thanks.

53

General Questions and Answers / Elastic Constant

« on: February 14, 2019, 18:46 »

Dear Sir,
Recently, I did the the elastic constant calculation of a 2D material, such as graphene. However, I found that the vacuum thick can obviously change the elastic constant. So, now, ATK can not give the correct elastic constant  of 2D materials with a vacuum. Right?   Is it related to the volume of the unit cell? So, now ATK can only stimulate the elastic constant  of a 3D material.  Right?

If so, can you give any suggestion how to obtain the correct elastic constant of a 2D material by ATK?

Thank you.