Recent content by PHY-101

what exactly is a "smearing" Hi everyone, I would like to know what exactly is a "smearing" and a "smearing width" and its relationship with the k-point and the brillouin zone. Could someone help me with that? Thanks

Yeah thanks Malawi, I sort of figured that out now! But in the paper they never mentionned a "primitive" cell, that's where I got confused. Up until now, I had only worked with conventional cells and never would have thought there could me something smaller...

Thank you so much, now it is crystal clear ;0)

Hum... isn't it the simple cubic structure that contains only one atom per unit cell?

Dear all, I am trying to reproduce the results from a paper in computational physics and it says that for their simulation, they used a computational supercell of palladium of 27 atoms in a periodic system. How can there be 27 atoms considering that in solid state, the palladium has a fcc...

Thank you very much, I understand a bit better what it is!

Are you sure you want to produce methane from hydrogen, and not the opposite?!

Hi all! I am a chemist trying to make her way through solid state computational physics problems and I have been stuck with this question for a while and couldn't find a clear answer to it: What is a Zero Point Energy and especially, how can I calculate this for a bcc solid? Anyone can...