Author Topic: Why density of states of graphene ribbon with PBC depends on ribbon dimensions?  (Read 3557 times)

0 Members and 1 Guest are viewing this topic.

Offline qweasel

  • Regular QuantumATK user
  • **
  • Posts: 21
  • Reputation: 0
    • View Profile
I used VNL to calculate DoS of graphene for two cases:
(1) One unit cell, with periodic boundary conditions,
(2) 4x4 ribbon (case (1) repeated 4 times in 2 directions), with periodic boundary conditions.

The resulting DoS charts are very similar qualitatively, the major difference being a 20x higher DoS for the ribbon case.
Why is this the case if I'm using PBC? Why the DoS changes with the size of the unit cell?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Because you repeated it...

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Your repeated unit cell contains more of the same atoms, and therefore also more electrons, so the density of electron states in energy-space increases.

Offline quantumtoday

  • Heavy QuantumATK user
  • ***
  • Posts: 29
  • Country: fr
  • Reputation: 0
    • View Profile
To make a fair comparison, the DOSs should be divided for number of unit cells  in each calculation (to have DOSs/unit cell) before to compare them