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Title: Optimization of Mn Doping in Group-IV-semiconductor-based Diluted Magnetic Semiconductors by Additional Electronic Dopants

Abstract

Substantial ab initio calculations are carried out in this study to further support the conceptual idea proposed by us recently, which is increasing the percentage of substitutional doping of magnetic ions (Mn) in group-IV-semiconductor-based diluted magnetic semiconductors (DMS) by co-doping with another conventional electronic dopant. Kinetic as well as energetic characteristics of the microscopic co-doped system are explored in detail. The n-p pair formed by an n-type electronic dopant and a p-type substitutional Mn atom is found to be a stable conguration in both Ge and Si. The Mn atoms are also found to be kinetically easier to move from interstitial sites to substitutional sites in the presence of a neighboring n-type electronic dopants. Magnetic coupling between two Mn ions in Ge is found to be oscillatory between positive (ferromagnetic) and negative (antiferromagnetic) values with increasing Mn-Mn distance, whereas in Mn/As co-doped Ge all coupling parameters are positive except for the the nearest-neighbor one, and this qualitative dierence does not change with doping level. On the other hand, in Mn doped Ge, when the magnetic coupling is plotted along dierent directions, the oscillatory behavior is gone, indicating the oscillation is from anisotropy rather than a RKKY-form interaction. For Mn dopedmore » Si, all coupling values except for the nearest neighbor one are positive and do not change much upon the co-doping. An unconventional magnetic anisotropy, which is the dependence of magnetic coupling on the relative positions of magnetic ions and their neighboring assistant dopants, is also studied. Then the calculated magnetic coupling is mapped to a classical Heisenberg model and Monte Carlo simulation is employed to get the Curie temperature Tc. Tc of Mn/As co-doped Ge is found to be 264K at 5% Mn doping, whereas no ferromagnetic order is present in Mn doped Ge with the Mn concentration ranging from 3.13% to 6%. The homogeneously doped Ge by Mn is thus a spin glass, and Monte Carlo simulation yield a spin-glass phase transition happens at 5K at 5% doping.« less

Authors:
 [1];  [2];  [3];  [1]
  1. ORNL
  2. University of Tennessee, Knoxville (UTK)
  3. Harvard University
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1000881
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 79; Journal Issue: 23; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; ATOMS; CONFIGURATION; CURIE POINT; GLASS; HEISENBERG MODEL; INTERSTITIALS; KINETICS; MAGNETIC SEMICONDUCTORS; OPTIMIZATION; OSCILLATIONS; SIMULATION; SPIN

Citation Formats

Chen, Hua, Zhu, Wenguang, Kaxiras, Efthimios, and Zhang, Zhenyu. Optimization of Mn Doping in Group-IV-semiconductor-based Diluted Magnetic Semiconductors by Additional Electronic Dopants. United States: N. p., 2009. Web. doi:10.1103/PhysRevB.79.235202.
Chen, Hua, Zhu, Wenguang, Kaxiras, Efthimios, & Zhang, Zhenyu. Optimization of Mn Doping in Group-IV-semiconductor-based Diluted Magnetic Semiconductors by Additional Electronic Dopants. United States. https://doi.org/10.1103/PhysRevB.79.235202
Chen, Hua, Zhu, Wenguang, Kaxiras, Efthimios, and Zhang, Zhenyu. Thu . "Optimization of Mn Doping in Group-IV-semiconductor-based Diluted Magnetic Semiconductors by Additional Electronic Dopants". United States. https://doi.org/10.1103/PhysRevB.79.235202.
@article{osti_1000881,
title = {Optimization of Mn Doping in Group-IV-semiconductor-based Diluted Magnetic Semiconductors by Additional Electronic Dopants},
author = {Chen, Hua and Zhu, Wenguang and Kaxiras, Efthimios and Zhang, Zhenyu},
abstractNote = {Substantial ab initio calculations are carried out in this study to further support the conceptual idea proposed by us recently, which is increasing the percentage of substitutional doping of magnetic ions (Mn) in group-IV-semiconductor-based diluted magnetic semiconductors (DMS) by co-doping with another conventional electronic dopant. Kinetic as well as energetic characteristics of the microscopic co-doped system are explored in detail. The n-p pair formed by an n-type electronic dopant and a p-type substitutional Mn atom is found to be a stable conguration in both Ge and Si. The Mn atoms are also found to be kinetically easier to move from interstitial sites to substitutional sites in the presence of a neighboring n-type electronic dopants. Magnetic coupling between two Mn ions in Ge is found to be oscillatory between positive (ferromagnetic) and negative (antiferromagnetic) values with increasing Mn-Mn distance, whereas in Mn/As co-doped Ge all coupling parameters are positive except for the the nearest-neighbor one, and this qualitative dierence does not change with doping level. On the other hand, in Mn doped Ge, when the magnetic coupling is plotted along dierent directions, the oscillatory behavior is gone, indicating the oscillation is from anisotropy rather than a RKKY-form interaction. For Mn doped Si, all coupling values except for the nearest neighbor one are positive and do not change much upon the co-doping. An unconventional magnetic anisotropy, which is the dependence of magnetic coupling on the relative positions of magnetic ions and their neighboring assistant dopants, is also studied. Then the calculated magnetic coupling is mapped to a classical Heisenberg model and Monte Carlo simulation is employed to get the Curie temperature Tc. Tc of Mn/As co-doped Ge is found to be 264K at 5% Mn doping, whereas no ferromagnetic order is present in Mn doped Ge with the Mn concentration ranging from 3.13% to 6%. The homogeneously doped Ge by Mn is thus a spin glass, and Monte Carlo simulation yield a spin-glass phase transition happens at 5K at 5% doping.},
doi = {10.1103/PhysRevB.79.235202},
url = {https://www.osti.gov/biblio/1000881}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 23,
volume = 79,
place = {United States},
year = {2009},
month = {1}
}

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