New publication using AkaiKKR

Posted on : November 30, 2018 (Fri) 01:39:06

by Hitoshi GOMI

Dear all,

I am pleased to inform you that our new article has been published in Frontiers in Earth Science, which calculate the impurity resistivity of fcc and hcp Fe alloys at high pressure by using the AkaiKKR package.
Frontiers in Earth Science is an open access journal. Everyone can download and read the paper.

Impurity Resistivity of fcc and hcp Fe-Based Alloys: Thermal Stratification at the Top of the Core of Super-Earths
Hitoshi Gomi and Takashi Yoshino
Front. Earth Sci., 29 November 2018
https://doi.org/10.3389/feart.2018.00217

Regards,
Hitoshi GOMI

[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