(Fe8)(Fe14Ni2)O32 lmd calculation

Posted on : November 05, 2020 (Thu) 15:08:48

by Wakana Ina

My name is Wakana Ina from Kyocera Corporation and I attended CMD workshop (spin electronics course /Machikaneyama) .
I learned a lot from the workshop. Thank you.

I would like to ask you about the calculation lmd states.
I have calculated lmd states for a magnetite Fe3O4 structure in which a part of Fe is replaced by Ni, using the input file LiZnAs_Mn that was used in the workshop.

　Model: (Fe8)(Fe14Ni2)O32
　 　Site A: 8 atoms --> Fe: 8
　　 Site B Number of Atoms: 16 --> Fe: 14, Ni: 2

Checking the output, I think Ni and Fe are not in the irregular local moment state because for half of the atoms in each atom, the direction of the spin moment is not opposite and the absolute values are not the same.
I'm having trouble finding the cause of the problem.
I have attached the input file and would like you to check it and point out any errors.

INPUT FILE
c-----------------------------memo---------------------------------
c 2020.9.24
c
c (Fe8)(Fe14Ni2)O32
c A(8) -> Fe:8
c B(16) -> Fe:14, Ni:2
c
c-------------------------------------------------------------------


c-----------------------------FeNi2---------------------------------
go data/FeNi2_lmd
c-------------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 16.09101679275, 1.0, 1.0, 90.0, 90.0, 90.0,
c-------------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.2 srals vbh lmd 2nd
c-------------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.035
c-------------------------------------------------------------------
c ntyp
3
c-------------------------------------------------------------------
c type ncmp rmt field mxl atomic_number conc
O 1 0 0.0 2 8 100.00
FeNiB 4 0 0.0 2 26 43.75
26 43.75
28 6.25
28 6.25
FeA 2 0 0.0 2 26 50.00
26 50.00
c-------------------------------------------------------------------
c natom
14
c-------------------------------------------------------------------
c atmicx atmtyp
0.2378 0.2378 0.2378 O
0.5122 0.2378 0.5122 O
0.2378 0.5122 0.5122 O
0.5122 0.5122 0.2378 O
0.4878 0.4878 0.7622 O
0.4878 0.7622 0.4878 O
0.7622 0.4878 0.4878 O
0.7622 0.7622 0.7622 O
0.0000 0.0000 0.0000 FeNiB
0.2500 0.0000 0.2500 FeNiB
0.0000 0.2500 0.2500 FeNiB
0.2500 0.2500 0.0000 FeNiB
0.3750 0.3750 0.3750 FeA
0.6250 0.6250 0.6250 FeA
c-------------------------------------------------------------------

Wakana

[Re:01] (Fe8)(Fe14Ni2)O32 lmd calculation

Posted on : November 11, 2020 (Wed) 12:05:16

by Hitoshi GOMI

Hello Wakana,

I have successfully obtained the convergence of lmd Ni-doped magnetite with the following procedure.

1. ferromagnetic calculation without spin-orbit
2. preparation of the lmd initial potential from the ferromagnetic potential by using util/fmg
3. lmd calculation without spin-orbit
4. lmd with spin-orbit

Hitoshi GOMI