New publication using AkaiKKR

Posted on : April 21, 2018 (Sat) 19:24:51

by Hitoshi GOMI

Dear all,

I am pleased to inform you that our new article has been accepted in American Mineralogist, which calculate the equation of states and the phase stability of ferromagnetic/non-magnetic hcp/dhcp FeHx alloys by using the AkaiKKR package.

The effects of ferromagnetism and interstitial hydrogen on the equation of states of hcp and dhcp FeHx: Implications for the Earth's inner core age
Hitoshi Gomi, Yingwei Fei, and Takashi Yoshino
https://doi.org/10.2138/am-2018-6295

At this moment, the preprint can be downloaded from the following link.
This will be deleted when the final paper appears.
http://www.minsocam.org/MSA/Ammin/AM_Preprints/6295GomiPreprintAug.pdf

Regards,
Hitoshi GOMI

[Re:03] New publication using AkaiKKR

Posted on : May 06, 2018 (Sun) 04:07:16

by houssine

Dear hitoshi,
When I run the go program of my system GaN i made a doping with Cr element and co-doping with Cr and Co, for both situations I find the moment null and when I trace Total Dos it gives me symmetry,
which is magnetic it gives me a zero magnetic momment! I don't know why!
here is input on which I work thank you very much
c---------------------------------- 0 ----------------------------------
c now # can be used as comment lines as well
c--------------------------------------------
go data/GaN hcp 6.026714122776,1.625768217735,1.0,90.0,90.0,120.0,
0.001 1.2 sra gga91 mag 2nd
update 5 700 0.020
4
c--------------------------------------------
c name of type, number of components, rtr,
c field, lmax, atomic number, concentration
c--------------------------------------------
Ga 2 0 0.0 2 31 94
24 6
N 1 0 0.0 2 7 100
Vc_1 1 0 0.0 2 0 100
Vc_2 1 0 0.0 2 0 100
8
0.28867513 0.50000000 0.61291462 Ga
0.57735027 0.00000000 1.42579873 Ga
0.28867513 0.50000000 0.00000000 N
0.57735027 0.00000000 0.81288411 N
0.00000000 0.00000000 0.27096137 Vc_1
-0.00000000 0.00000000 -0.54192274 Vc_1
-0.28867513 0.50000000 0.33870171 Vc_2
0.28867513 -0.50000000 -0.47418240 Vc_2

Thank you for your help

[Re:03] New publication using AkaiKKR

Posted on : May 06, 2018 (Sun) 04:05:12

by houssine

Dear hitoshi,
When I run the go program of my system GaN i made a doping with Cr element and co-doping with Cr and Co, for both situations I find the moment null and when I trace Total Dos it gives me symmetry,
which is magnetic it gives me a zero magnetic momment! I don't know why!
here is input on which I work thank you very much
c---------------------------------- 0 ----------------------------------
c now # can be used as comment lines as well
c--------------------------------------------
go data/GaN hcp 6.026714122776,1.625768217735,1.0,90.0,90.0,120.0,
0.001 1.2 sra gga91 mag 2nd
update 5 700 0.020
4
c--------------------------------------------
c name of type, number of components, rtr,
c field, lmax, atomic number, concentration
c--------------------------------------------
Ga 2 0 0.0 2 31 94
24 6
N 1 0 0.0 2 7 100
Vc_1 1 0 0.0 2 0 100
Vc_2 1 0 0.0 2 0 100
8
0.28867513 0.50000000 0.61291462 Ga
0.57735027 0.00000000 1.42579873 Ga
0.28867513 0.50000000 0.00000000 N
0.57735027 0.00000000 0.81288411 N
0.00000000 0.00000000 0.27096137 Vc_1
-0.00000000 0.00000000 -0.54192274 Vc_1
-0.28867513 0.50000000 0.33870171 Vc_2
0.28867513 -0.50000000 -0.47418240 Vc_2

Thank you for your help

[Re:02] New publication using AkaiKKR

Posted on : April 22, 2018 (Sun) 11:52:23

by Hitoshi GOMI

Dear KKR administrator,

Thank you very much!

Hitoshi GOMI

[Re:01] New publication using AkaiKKR

Posted on : April 22, 2018 (Sun) 10:54:05

by Administrator

Dear Hitoshi,
congratulations!

Best regards,

KKR administrator