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Title: Moment enhancement in dilute magnetic semiconductors: MnxSi1-x with x = 0.1%

Abstract

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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
965070
Report Number(s):
LLNL-JRNL-411279
Journal ID: ISSN 0003-6951; APPLAB; TRN: US0903571
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 95; Journal Issue: 2; Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DEFECTS; DENSITY FUNCTIONAL METHOD; HYBRIDIZATION; INTERSTITIALS; MAGNETIC SEMICONDUCTORS

Citation Formats

Shaughnessy, M, Fong, C Y, Snow, R, Liu, K, Pask, J E, and Yang, L H. Moment enhancement in dilute magnetic semiconductors: MnxSi1-x with x = 0.1%. United States: N. p., 2009. Web.
Shaughnessy, M, Fong, C Y, Snow, R, Liu, K, Pask, J E, & Yang, L H. Moment enhancement in dilute magnetic semiconductors: MnxSi1-x with x = 0.1%. United States.
Shaughnessy, M, Fong, C Y, Snow, R, Liu, K, Pask, J E, and Yang, L H. 2009. "Moment enhancement in dilute magnetic semiconductors: MnxSi1-x with x = 0.1%". United States. https://www.osti.gov/servlets/purl/965070.
@article{osti_965070,
title = {Moment enhancement in dilute magnetic semiconductors: MnxSi1-x with x = 0.1%},
author = {Shaughnessy, M and Fong, C Y and Snow, R and Liu, K and Pask, J E and Yang, L H},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/965070}, journal = {Applied Physics Letters},
issn = {0003-6951},
number = 2,
volume = 95,
place = {United States},
year = {Thu Mar 12 00:00:00 EDT 2009},
month = {Thu Mar 12 00:00:00 EDT 2009}
}