[Pw_forum] LDA+U for NiO

[Paul M. Grant]

To All Out There:

 

Have any in the community done a PWscf LDA+U calculation for NiO (and/or CoO
or CuO(tenorite)) as a "homework problem" or "exercise," similar to Example
25 (FeO, wustite)?  If not, I'll try doing some by myself.

 

I'm pretty familiar with the recent literature on NiO since the development
of LDA+U methods, but if someone wants to point me to what they consider the
"champion paper" on the electronic structure of NiO, that is, one that gets
the Hubbard or Adler-Brooks gap right with the least amount of empirical
futzing around, I'm all ears.

 

-Paul

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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