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Poisoning of magnetism in silicon doped with Re, caused by a charge transfer from interstitials to substitutionals, by means of the self-interaction corrected density-functional approach
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10.1063/1.4734000
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1 Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, ul. Hoża 69, 00-681 Warszawa, Poland
J. Appl. Phys. 112, 013919 (2012)
/content/aip/journal/jap/112/1/10.1063/1.4734000
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/1/10.1063/1.4734000

## Figures

FIG. 1.

Density of states of (a) the substitutional Re, and (b) the interstitial Re impurities in silicon in the 64-atom neutral supercells, from the pSIC calculations. The Re-5d e g and t2 g states are scaled by two for better visualization. Energy zero is at the Fermi energy.

FIG. 2.

Energies of the S-site and the I-site Re in silicon (ΔEf ), in the neutral and charged 64-atom (65-atom for I) cells, calculated within the pSIC, and given with respect to the energy of the S-site Re. Numbers above the curves denote the charges of the supercells. Numbers in parenthesis denote the total magnetic moments.

FIG. 3.

Density of states of the S-site and the I-site Re in silicon, calculated with the pSIC method, in (a) the charge negative, (b) the neutral, (c) the charge positive 97-atom cell. Energy zero is at the Fermi energy of given supercell (Fermi energy is not the same for all supercells).

FIG. 4.

Formation energies of chosen pairs SS, II, and SI per one Re, with respect to the energies of single impurities S and I. Numbers above the energy levels denote the pair-orientations in the Si crystal.

## Tables

Table I.

Formation energy (E f , in eV) for all SS-pairs in the FM state, in the 64-atom cell, with respect to the 220 pair. The magnetization energy (, in meV), and the total magnetization of the cell for the FM state (), as well as the absolute magnetizations for the FM and the AF states () in are also given.

Table II.

Formation energy (E f , in eV) for II-pairs in the FM state, in the 66-atom cell, with respect to the 11 pair. The magnetization energy (, in meV), and the total magnetization in the FM state (), as well as the absolute magnetizations for the FM and the AF states () in are also given.

Table III.

Formation energy (E f , in eV), with respect to the 333 pair, for all mixed-pairs of the substitutionals and the interstitials in the 65-atom cell.

Table IV.

Formation energies of the negatively charged SS-pairs with respect to the neutral SS-pairs (E f , in eV), and the total magnetic moment in the 64-atom cell.

Table V.

Formation energies of the positively charged II-pairs with respect to the neutral II-pairs (E f , in eV), and the total magnetic moment in the 66-atom cell.

Table VI.

Formation energies of the positively and the negatively charged SI pairs with respect to the neutral SI-pairs (E f , in eV), and the total magnetic moment in the 65-atom cell.

/content/aip/journal/jap/112/1/10.1063/1.4734000
2012-07-12
2014-04-21

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