Messages

1

General Questions and Answers / intraband calculations in metals

« on: July 18, 2019, 08:35 »

Is there any way to incorporate the intraband Drude-like term in optical spectrum computation?  ATK does it via Kubo-Greenwood formula, where there should be one (-1/w^2) divergence at zero energy for real part of epsilon. I have tested it for all sorts of broadenings for simple metals like Au or Ag. However, the zero energy negative divergence is not produced. Can anybody help?

2

General Questions and Answers / Re: about calculating strain at the interface

« on: September 11, 2017, 08:53 »

Thank you so much for your reply! I could regain the strain ~8% after cleaving the Au[111] surface and choosing the right unit cell.

3

General Questions and Answers / about calculating strain at the interface

« on: September 1, 2017, 09:38 »

While constructing an interface, how are the strains calculated in ATK? The standard method of (difference in lattice parameter/respective lattice parameter) does not result into the same value as the displayed strain during interface construction. For example, if I am constructing an interface of MoS2 4X4X1 with Au[111] 4X4X1, strain on Au, as calculated from lattice mismatch is (3.16-2.88)/2.88 ~ 9.7%. However, while constructing this interface, ATK shows a strain of 0.83%. Please explain.