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[Hana Milani <hana.milani@yahoo.com>]

Dear abinit users,

I have used TM pseudopotential available in abinit website for doped zinc oxide with Cu.

Having generated the basis set for Zn, I have found that the 3d electrons are included in the valence band. But still I have difficulty in nband.

First, I considered the nband as having Zn, 3d and 4s together with O, 2s, 2p and 3s equal to 22 for the bulk, then for the dopped system I added 12 for Cu.

Calculating the elastic properties, I received negative results!!! Reading the FAQ in abinit, I increased the nband for the bulk ZnO to 26, still the results are off !!!

Does anyone have similar experience with this system? what's the best nabnd for Zinc Oxide undoped/doped with Cu?

Regards,
Hana Milani

Ph.D student of condensed matter