Author Topic: question about atoms projected band structure  (Read 3050 times)

0 Members and 1 Guest are viewing this topic.

Offline Quhe

  • Regular QuantumATK user
  • **
  • Posts: 10
  • Country: cn
  • Reputation: 0
    • View Profile
question about atoms projected band structure
« on: October 23, 2012, 14:10 »
I have tested the new function of band structure projected on atoms in ATK 12.8.b2, but found that the projected band structure cannot coincide with the band structure of the combined system.
For example, I calculated the band structure of the Al adsorbed graphene monolayer. The band structure projected on the Al atoms does't belong to that of  the combined system.

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: question about atoms projected band structure
« Reply #1 on: October 23, 2012, 14:40 »
I have redone the calculation, and it appears to be correct for me or at least I can't say anything that is wrong.

The projected bandstructure is the bandstructure of a sub-part of the system (that is the eigenvalues of a sub-matrix of Hamiltonian), and only if this is completely uncoupled from the rest of the system will the bandstructure coincide within the full bandstructure.

The stronger the coupling between the Al and the Graphene the larger difference will between in bandstructure.