No, I would not use DFT+U or onsite-hybrids for a metallic Mo (4d !!)
SiB compound. The 4 d states are not localized enough.
I'd use SCAN for energetics, and maybe check for effects using a vdW
functional (depends on the compound and structure).
Am 03.07.2021 um 16:30 schrieb Laurence Marks:
Are there ways to test/calibrate what onsite hybrid or +U to use for
metals (i.e. compounds with states at EF)?
For context, I am doing some test calculations for Mo-Si-B compounds,
currently using PBE without spin. From my analysis of the energies there
are some Mo-B compounds which can be found in the ICSD database, but are
marginal in terms of the heat of formation and are not in
published phase diagrams. Unfortunately the phase diagram work to date
has not used the most modern characterization methods, so it may be
incomplete. IMHO if a structure/composition is in ICSD it should be real.
I know one way to calibrate on-site fractions is matching experimental
atomic positions, but none of these appear to be good enough (there are
fractional occupancies in some cases). Obviously matching band-gaps is
useless, even if I believed in this (which I don't).
Any suggestions?
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
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