[Wien] 回复： Fe nano-crystal

[大海无边]

I’m wondering that the results are related to the initial  moments  of all the Fe atoms which depends on your initial setting.
Dexi Shao 

 



------------------ 原始邮件 ------------------
发件人: "DibyaR Prakash"<dibyaprakashrai at gmail.com>; 
发送时间: 2016年4月22日(星期五) 下午5:42
收件人: "wien at zeus.theochem.tuwien.ac.at"<wien at zeus.theochem.tuwien.ac.at>; 
主题: [Wien] Fe nano-crystal




Dear Wien2k users



I have created a  Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. The results of total magnetic moment (Bohr Magnetron) is very high as shown below,
 
MAGNETIC MOMENT IN INTERSTITIAL = 1.39056
 
Fe1: MAGNETIC MOMENT IN SPHERE 1 = 3.54229
Fe2: MAGNETIC MOMENT IN SPHERE 2 = 3.14507
Fe3: MAGNETIC MOMENT IN SPHERE 3 = 3.40010
Fe44: MAGNETIC MOMENT IN SPHERE 4 = 2.80862
 
Fe5: MAGNETIC MOMENT IN SPHERE 5 = 1.68789
Total: MAGNETIC MOMENT IN CELL = 104.18207
 
I am not sure whether these results are accurate or not I just want to know am I going correct or not? How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ?
 

Sincerely,
Dibya Prakash Rai
-----------------------------------------
Assistant Professor

Department of Physics 

Pachhunga University College

Mizoram University

Aizawl,Mizoram

India-796001

-----------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160422/237154a7/attachment.html>