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Title: Optimization of Mn Doping in Group-IV-based Dilute Magnetic Semiconductors by Electronic Co-dopants

Abstract

The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant), as demonstrated from rst-principles calculations recently [Zhu et al., Phys. Rev. Lett. 100, 027205 (2008)]. Here, we report extensive theoretical investigations of the kinetic and thermodynamic characteristics of several co-doped systems including bulk Si and Ge as hosts and various group-III and group-V e-dopants. The main ndings are as follows: The n-p pairing of n-type e-dopants with p-type substitutional Mn is energetically stable in bulk Ge and Si. Mn atoms move from interstitial sites to substitutional sites easier (with lower kinetic barriers) in the presence of a neighboring n-type e-dopant. Magnetic coupling between two Mn atoms in bulk Ge oscillates between positive (ferromagnetic) and negative (antiferromagnetic) values with increasing Mn-Mn distance, but in Mn/As co-doped Ge the coupling parameter remains positive at all distances beyond nearest-neighbors and this qualitative dierence does not change with the doping level. For Mn doped Si, all coupling values except for the nearest neighbor one are positive and do not change much upon co-doping. We nd an unconventional magnetic anisotropy in the co-doped system, that is, the dependence ofmore » magnetic coupling on the relative positions of the magnetic ions and their neighboring e-dopants. We map the calculated magnetic coupling to a classical Heisenberg model and employ Monte Carlo simulations to estimate the Curie temperature (Tc). We nd that in Mn doped Ge no ferromagnetic order exists for Mn concentrations ranging from 3.13% to 6%. Instead, a spin-glass phase transition occurs at 5 K at 5% Mn doping. For Mn/As co-doped Ge, Tc increases nearly linearly with the Mn concentration and reaches 264 K at 5% Mn 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:
1000884
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; CURIE POINT; HEISENBERG MODEL; INTERSTITIALS; KINETICS; MAGNETIC SEMICONDUCTORS; OPTIMIZATION; THERMODYNAMICS

Citation Formats

Chen, Hua, Zhu, Wenguang, Kaxiras, Efthimios, and Zhang, Zhenyu. Optimization of Mn Doping in Group-IV-based Dilute Magnetic Semiconductors by Electronic Co-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-based Dilute Magnetic Semiconductors by Electronic Co-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-based Dilute Magnetic Semiconductors by Electronic Co-dopants". United States. https://doi.org/10.1103/PhysRevB.79.235202.
@article{osti_1000884,
title = {Optimization of Mn Doping in Group-IV-based Dilute Magnetic Semiconductors by Electronic Co-dopants},
author = {Chen, Hua and Zhu, Wenguang and Kaxiras, Efthimios and Zhang, Zhenyu},
abstractNote = {The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant), as demonstrated from rst-principles calculations recently [Zhu et al., Phys. Rev. Lett. 100, 027205 (2008)]. Here, we report extensive theoretical investigations of the kinetic and thermodynamic characteristics of several co-doped systems including bulk Si and Ge as hosts and various group-III and group-V e-dopants. The main ndings are as follows: The n-p pairing of n-type e-dopants with p-type substitutional Mn is energetically stable in bulk Ge and Si. Mn atoms move from interstitial sites to substitutional sites easier (with lower kinetic barriers) in the presence of a neighboring n-type e-dopant. Magnetic coupling between two Mn atoms in bulk Ge oscillates between positive (ferromagnetic) and negative (antiferromagnetic) values with increasing Mn-Mn distance, but in Mn/As co-doped Ge the coupling parameter remains positive at all distances beyond nearest-neighbors and this qualitative dierence does not change with the doping level. For Mn doped Si, all coupling values except for the nearest neighbor one are positive and do not change much upon co-doping. We nd an unconventional magnetic anisotropy in the co-doped system, that is, the dependence of magnetic coupling on the relative positions of the magnetic ions and their neighboring e-dopants. We map the calculated magnetic coupling to a classical Heisenberg model and employ Monte Carlo simulations to estimate the Curie temperature (Tc). We nd that in Mn doped Ge no ferromagnetic order exists for Mn concentrations ranging from 3.13% to 6%. Instead, a spin-glass phase transition occurs at 5 K at 5% Mn doping. For Mn/As co-doped Ge, Tc increases nearly linearly with the Mn concentration and reaches 264 K at 5% Mn doping.},
doi = {10.1103/PhysRevB.79.235202},
url = {https://www.osti.gov/biblio/1000884}, 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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