spin-dependent band gap calculations


by Sebas_Na_Osle
Tags: band gap, band structure, calculations, spin
Sebas_Na_Osle
Sebas_Na_Osle is offline
#1
Jan23-13, 01:10 AM
P: 1
Dear colleagues,
I am trying to deal with quantum-chemical calculations of metal-containing coordination polymers, and I have a question which turned out to be difficult to me:

If a system includes copper atoms, which implies that it has 'unpaired' electron, how to describe a band gap in this case? I mean we can estimate two different band gaps for 'spin-up' and 'spin-down' channels, but what should we take as a reference to compare with experimental data?

If you can advise me some literature on this, it would be also great.

Thank you
Phys.Org News Partner Physics news on Phys.org
Researchers find tin selenide shows promise for efficiently converting waste heat into electrical energy
After 13 years, progress in pitch-drop experiment (w/ video)
Global scientific team 'visualizes' a new crystallization process (w/ video)

Register to reply

Related Discussions
Showing a set is linear dependent without calculations Precalculus Mathematics Homework 2
How can you use MCNP to do time-dependent reactor calculations? Nuclear Engineering 1
spin dependent work function Atomic, Solid State, Comp. Physics 1
Spin Band and HMF Atomic, Solid State, Comp. Physics 0
COMSOL - parameter dependent eigenvalue calculations Math & Science Software 5