QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabrina on May 9, 2010, 14:34

Title: 3D energy band
Post by: Sabrina on May 9, 2010, 14:34

Dear
I want to get the whole energy band of the bulk, so I have plot the 3D energy band in the First Brillouie Zone. Can it realise in atk ?
 Thank you for your help.

Title: Re: 3D energy band
Post by: Anders Blom on May 10, 2010, 09:59

Normally energy bands are plotted along lines of high symmetry. Those lines criss-cross the 3D 1st BZ. To calculate and plot such bands are very easy in ATK 2010.02, just follow the instructions in the tutorial on Si (http://quantumwise.com/documents/manuals/latest/VNLTutorial/chap.si_bandstructure.html). For ATK 2008.10 it's a bit harder, but some inspiration can be found in the tutorial on band structure plots for 2008.10 (http://quantumwise.com/documents/tutorials/Tutorial_Bandstructure.pdf).

If you want something different, like the energy eigenvalues for a whole set of (kx,ky,kz), evenly distributed in the whole 1st BZ, then first of all: why? I think it will be very difficult to understand such a plot. But second, sure you can (at least it's quite easy in 2008.10), although you'll have to do a bit of programming!