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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Charge transition levels of Mn-doped Si calculated with the GGA-1/2 method

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Matusalem, Filipe [1] ; Pela, Ronaldo R. [1] ; Marques, Marcelo [1] ; Teles, Lara K. [1]
Total Authors: 4
[1] Technol Inst Aeronaut, Grp Semicond Mat & Nanotechnol GMSN, BR-12228900 Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Physical Review B; v. 90, n. 22 DEC 3 2014.
Web of Science Citations: 7

Although Mn impurities are promising to bring Si, the most widespread semiconductor employed in electronic devices, into the spintronics realm, few theoretical works exist that calculate the charge transition levels of Mn in Si. Among these works, none of them makes use of gap correction methods. To fill this void, we performed first principles calculations for Mn-doped Si, using the GGA-1/2method, which approximately includes quasiparticle corrections at a small computational price. Our results improve the theoretical description of these charge transition levels, achieving good agreement with experimental results for interstitial and substitutional sites. Furthermore, the GGA-1/2 method allowed us to use reasonably large supercells, up to 217 atoms. (AU)