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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