Moment enhancement in dilute magnetic semiconductors: MnxSi1-x with x = 0.1%
The experimentally determined magnetic moments/Mn, M, in Mn{sub x}Si{sub 1-x} are considered, with particular attention to the case with 5.0 {micro}{sub B}/Mn, obtained for x = 0.1%. The existing theoretical M values for neutral Mn range from 2.83 to 3.78 {micro}B/Mn. To understand the observed M = 5.0 {micro}{sub B}/Mn, we investigated Mn{sub x}Si{sub 1-x} for a series of Mn concentrations and defect configurations using a first-principles density functional method. We find a structure in which the moment is enhanced. It has 5.0 {micro}B/Mn, the Mn at a substitutional site, and a Si at a second-neighbor interstitial site in a large unit cell. Subsequent analysis shows that the observed large moment can be understood as a consequence of the weakened d-p hybridization resulting from the introduction of the second-neighbor interstitial Si and substantial isolation of the Mn-second-neighbor Si complex at such concentrations.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 965070
- Report Number(s):
- LLNL-JRNL-411279; APPLAB; TRN: US0903571
- Journal Information:
- Applied Physics Letters, Vol. 95, Issue 2; ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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