[Re:01] New publication using AkaiKKR

Posted on : June 07, 2019 (Fri) 10:35:08

by bekkali hamza

Hi Mr Hitoshi GOMI

I am a beginner with kkr and I work on an alloy based on iron (FeV). I need to know some tricks in the calculation with kkr

----------First ---------------------------

for calculates LMD Local moment disorder.
I find the same results for three cases:

1
../data/FeV 1 2
../data/FeV_lmd 1 -1 2
2
../data/FeV 1 2
../data/FeV-2_lmd 1 2 -1
3
../data/FeV 1 2
../data/FeV-3_lmd 1-1 2 -1

but i get
/ kkr / data $ cat FeV.info FeV_lmd.info FeV-2_lmd.info
5.4273 -4435.7932433 -0.67892 #potential Ferromagentic
5.4273 -4435.7932433 -0.67892 # Lmd with data 1 - 2
5.4273 -4435.7932433 -0.67892 # ../data/FeV-2_lmd 1 2 -1

>> please how exactly can I put spins and how can i write a valid input fmg file.
e.g i have 2 atomic atoms which structure is correct
FeV_lmd 1 -1 2
FeV-2_lmd 1 2 -1
FeV-3_lmd 1-1 2 -1

-------------------Secondly------------------------
please how can I calculate "J" inter-exchange coupling between Fe-Fe and V-V Fe-V by KKr if possible
I used the isng model:
e.g S - spin of Fe and rho --- spin of V
H = -j1 * sum (S_iS_j) -j2 * sum (S_i * rho_j) -j3 * (rho_i * rho_j)
-----------------------------------
please to find exactly the spins for each atoms.
i use this it's correct or not
spin moment Fe*1 / 2 = 0.83314 *1/ 2 magnton bohr
or else since 0.83314 almost equal 1 . I put that spin of Fe equal to 1 and the same thing for V

------------Finally ---------------------
how can I calculate the optical gap by kkr if possible

i am impatiently waiting for your response

cordiality