Topics

1

General Questions and Answers / Bismuth Selenide (Bi2Se3) band structure

« on: January 22, 2015, 16:23 »

Hi, I've some problem with the band structure of Bismuth Selenide (Bi2Se3). There is some explanation in this article http://iopscience.iop.org/0953-8984/9/2/014/pdf/c70213.pdf. I've used this .CIF file in the VNL builder https://github.com/cryos/avogadro/blob/master/crystals/selenides/Bi2Se3.cif. But when i tried to simulate i hadn't the same Brillouin zones of the article.

2

General Questions and Answers / Phosphorene

« on: January 22, 2015, 13:10 »

Hello everyone
I follow step by step this tutorial (http://quantumwise.com/publications/tutorials/item/516-how-to-create-a-crystal-structure-with-the-crystal-builder) but the final result isn't equal!!!!

Why??? The bandstructure analysis don't leave me to select the "S" route of brillon zone.

Please help meee