[QE-users] Charges on dopants

[Marzari Nicola]

U can help, but it’s not really the answer - see some of the papers here, and search the literature:
http://theossrv1.epfl.ch/Main/OxidationStates

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

On 27 Jun 2019, at 03:51, Eric Glen Suter <esuter at uga.edu<mailto:esuter at uga.edu>> wrote:


Hello all,


I'm trying to simulate transition metal dopants in particular charge states. I'm more or less familiar with the "tot_charge" tag and how it functions. For these transition metals, it seems the extra charge I introduce doesn't want to localize on my dopants. I've been looking into using the Hubbard U as a way to coerce this extra electron (or hole in some cases) to localize on my dopant. I've read up a bit on the literature about these types of corrections, but I'd like to know:


1) Am I on the right track with this line of reasoning? I also take notice of the "starting_charge" tag for pw.x. I haven't tried it out, but is that a viable way of trying to coax the extra charge to stay on the dopant?


2) If Hubbard U really is the way to go, is there a way of tuning the U parameter that doesn't involve supercells? I'm already working with a pretty large cell and I don't have a ton of computational power at my disposal.


I understand this is no trivial task, but if anyone has any insight on how to model a dopant in a particular charge state, I'd be grateful for a nudge in the right direction.


Thank you in advance for any help you might have to offer,

Eric Suter

Dept. of Physics and Astronomy

University of Georgia

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