Dear Mashiat Alaaii, Il giorno 17/ago/2011, alle ore 15.31, mashiat alaaii ha scritto:
> Dear All, > This is my second email and I highly appreciate your help in this regard. Before posting again, please take your time to read: http://www.quantum-espresso.org/wiki/index.php/Pw_users especially second and second-last points in the list. > I am working on Si/SiO2 system, at the moment. > > 1. I was wondering whether the sum of all LDOS calculated from projected > wavefunction on the Si at the interface can give me the density of interface > states. Your terminology is not clear to me, or maybe non-standard. Are you speaking about projected-density of states (PDOS) or local density of states (LDOS)? To my knowledge they are different objects: the first can be computed by projwfc.x, the second by pp.x, both codes included in the post-processing utilities of QE. > The question is whether the sum of LDOS of projected wavefunction on > the inter-facial atoms is equivalent to planar local density of state at the > interface. It's not clear to me what you want to compare, but if they are quantities that you can get from the PP codes, why don't you give a try and let us know? I guess you should compare PDOS integrated up to E_F (and summed over interface atoms) with ILDOS (again up to E_F) integrated over the volume an appropriate interface slab. > 2. If positive, the sum of LDOS of all projected wavefunction on all > atoms at the interface divided by the surface of the interface is by far > higher than the Dit reported from experiment. So you did some calculation. Could you please specify what you have computed and how? > Actually, I am thinking, no > matter how big the structure is, the Dit is still very high. This is very obscure to me. You said that you divided by the surface area... Regards, GS > I was wondering > whether I miss any point to consider for calculation. > > I really really appreciate your help. > Have a great summer. > M Alaaii _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110817/37654e41/attachment-0001.htm
