QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: markmick on July 16, 2016, 22:17

Title: BZ Viewer and Strain
Post by: markmick on July 16, 2016, 22:17

The BZ Viewer is a very useful utility, however it's the first time I've experienced an interactive BZ and I'm having trouble interpreting the images.  I've read the "Uniaxial and biaxial stess in silicon" tutorial which has been helpful.

I attached an image with an unstrained  and strained MoS2.  There is degeneracy taking place as the atoms are shifted along the x-axis, but what other useful information can I extract from these images?   

Sincerely,
Mark

Title: Re: BZ Viewer and Strain
Post by: Anders Blom on July 17, 2016, 13:01

There is quite little significant information in the BZ shape due to the application of stress. One of the primary objectives of this tool is simply to illustrate what the BZ looks like, and also where the high symmetry points (used for band structure calculations) are located. The real physical information is in the lattice vectors themselves. Being able to compute the BZ shape will also come in handy  for us when we - for the 2017 release - introduce the possibility to show the Fermi surface.