Thanks a lot for the replies from both of you! And in this case the orbital
moment is indeed not negligible when I checked :ORB (~0.4).
Yours sincerely,
Hung-Yu
On Mon, Aug 7, 2017 at 4:27 AM, pieper wrote:
> Of course! The local moments in an AF insulator can be anything. I just
> saw that th
Of course! The local moments in an AF insulator can be anything. I just
saw that there is only one type of magnetic atom in the unit cell (Ir)
and did not think properly. Sorry for that one.
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Aust
The Ir moments are read from case.scf file, but why should it be near
an integer, and what is the unit of the reported moments in case.scf
file? If the unit is bohr magneton, then for a spin 1/2, should it be ~1.7?
For a FERROmagnetic insulator, the TOTAL spin moment/cell must be
integer. The m
Hi,
For your doubts with regard to (3), my responses are as follow:
The Ir moments are read from case.scf file, but why should it be near
an integer, and what is the unit of the reported moments in case.scf file?
If the unit is bohr magneton, then for a spin 1/2, should it be ~1.7?
The gap can b
A few thoughts on this:
ad 1)
Presumably Ir is the magnetic ion, so what you describe seems to be ok
with me. I did not check your .struct file, however.
ad 2)
See chapters 4.5.6 and 7.4 of the UG (Wien2k 17.1) on ther orb-program,
and the references therein. Personally I found the .pdf file
Dear WIEN2k developers and users,
I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV
and a zigzag antiferromagnetic order in its ground state, and I have some
questions as follow:
1. To assign the zigzag antiferromagnetic order, what I did is that I first
made a cif file tha
Dear WIEN2k developers and users,
I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV
and a zigzag antiferromagnetic order in its ground state, and I have some
questions as follow:
1. To assign the zigzag antiferromagnetic order, what I did is that I first
made a cif file tha
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