[Pw_forum] ZnO(1010) surface BandGap

meysam pazoki m_pazoki at physics.sharif.edu
Fri Feb 18 12:12:10 CET 2011

Dear PWSCF users
In scf calculations of my 64 atom ZnO supercell(wich is relaxed by bfgs
method),the band gap of ZnO (1010) surface approximately disapear.
Espresso gives a 0.2 eV gap for this system in GGA functional.The surface
consist of 4 layers of ZnO bulk unit cell.
Is it due to surface states or not?how can i improve my calculations?
Thanks in advance
Best Regards
Meysam Pazoki
Ph.D student of physics
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