Do you know about some articles calculating the band structures of DMS containing Mn in general and number of holes in Mn 3d band in particular? I need this information to calculate magnetic moment from XMCD measurements. Many thanks in advance.
One problem here might be that most DFT codes (afaik) work in reciprocal space (implying periodic solids) and that the situation of impurities (diluted magn. semicond,) is not easily handled here. Hence, in that fraction of previous work that I have been in touch with (including our own article) it was tried to conclude on the d-configuration based on the spectral shape of the Mn XAS. Then, again, there are (in practice) frequently extrinsic contribs to the XA data, and the remnant XMCD signal has a very different line shape - making this task quite difficult as well.
Maybe the following links may prove useful to search further:
http://aip.scitation.org/doi/10.1063/1.126519
http://www.sciencedirect.com/science/article/pii/S0368204805000745
http://aip.scitation.org/doi/pdf/10.1063/1.1751619
http://aip.scitation.org/doi/10.1063/1.2756046
http://iopscience.iop.org/article/10.1088/0268-1242/30/4/043001
There is a detailed eview in Rev of Mod Physics by Sato et al. devoted to this problem: Rev Mod Phys 82, 1633 (2010)
see for example:
Structural, electronic and magnetic properties of Fe, Co, Mn-doped GaN and ZnO diluted magnetic semiconductors
Physica B: Condensed Matter, Volume 440, 1 May 2014, Pages 1-9
A. Alsaad
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