[Wien] Fe nano-crystal

[DibyaR Prakash]

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
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