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20 August 2009 Physical origin of measured magnetic moment in MnxSi1-x with x=0.1%
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Abstract
A recent experiment determined the magnetic moment /Mn, M, in the dilute MnxSi1-x with x = 0.1% to be 5.0 µB/Mn. The existing calculated M values range from 2.37 to 3.1µB/Mn except the case with a fixed charge state, Mn2+, which gives 5.0µB/Mn. We address the issue: Can a single Mn at its neutral charge state in dilute MnxSi1-x alloys have M = 5.0 µB/Mn? After carrying out extensive calculations, the only model giving this M value involves a supercell having a total of 513 atoms with a Mn at a substitutional site and a Si at a tetrahedral interstitial site serving as a second neighbor to the Mn. Physically, the Mn contributes 4.0 µB due to the weakening of the d-p hybridization between the transition metal element and its nearest neighbor Si caused by the presence of the second neighbor Si. The additional 1.0 µB is the consequence of the exchange interaction through the remaining weak overlap of the wave functions between the d-state of the Mn and the sp3 state of the nearest neighbor Si atom. Evidences for the weakening of the d-p hybridization are presented.
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C. Y. Fong, M. Shaughnessy, Ryan Snow, Kai Liu, J. E. Pask, and L. H. Yang "Physical origin of measured magnetic moment in MnxSi1-x with x=0.1%", Proc. SPIE 7398, Spintronics II, 73980J (20 August 2009); https://doi.org/10.1117/12.828428
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