Author Topic: Why density of states of graphene ribbon with PBC depends on ribbon dimensions?  (Read 2500 times)

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Offline qweasel

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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

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Because you repeated it...

Offline Jess Wellendorff

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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

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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