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

doi:https://doi.org/10.1103/PhysRevB.79.235202

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 »« less

Authors:

Chen, Hua ^[1]; Zhu, Wenguang ^[2]; Kaxiras, Efthimios ^[3]; Zhang, Zhenyu ^[1]

ORNL
University of Tennessee, Knoxville (UTK)
Harvard University

Publication Date:: 2009-01-01

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.

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                    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

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                    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.

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

Abstract

Citation Formats

Spintronics: A Spin-Based Electronics Vision for the Future journal, November 2001

Spintronics: Fundamentals and applications journal, April 2004

Making Nonmagnetic Semiconductors Ferromagnetic journal, August 1998

Zener Model Description of Ferromagnetism in Zinc-Blende Magnetic Semiconductors journal, February 2000

Theory of ferromagnetic (III,Mn)V semiconductors journal, August 2006

Disorder effects in diluted magnetic semiconductors journal, December 2003

A Group-IV Ferromagnetic Semiconductor: MnxGe1-x journal, January 2002

High field cyclotron resonance measurements of heavily doped Si : Mn journal, April 2001

Growth and properties of super-doped Si:Mn for spin-photonics journal, January 2001

Auger electron spectroscopy of super-doped Si:Mn thin films journal, April 1999

Above room temperature ferromagnetism in Mn-ion implanted Si journal, January 2005

Stabilization of half metallicity in Mn-doped silicon upon Ge alloying journal, October 2004

Optimal Doping Control of Magnetic Semiconductors via Subsurfactant Epitaxy journal, February 2008

Self-Compensation in Manganese-Doped Ferromagnetic Semiconductors journal, November 2002

Mn Distribution and Spin Polarization in Ga 1 − x Mn x As journal, May 2005

Concerted Diffusion, Clustering, and Magnetic Properties of Mn Dopants on a 2 × 2 − T 4 GaN(0001) Substrate journal, October 2007

Effect of the location of Mn sites in ferromagnetic Ga 1 − x Mn x As on its Curie temperature journal, April 2002

Highly enhanced Curie temperature in low-temperature annealed [Ga,Mn]As epilayers journal, April 2003

Mn Interstitial Diffusion in ( G a , M n ) A s journal, January 2004

Magneto-optical properties of epitaxial Mn Ge1− films journal, May 2003

Initial stages of Mn adsorption on Ge(111) journal, November 2004

High-Curie-temperature ferromagnetism in self-organized Ge1−xMnx nanocolumns journal, July 2006

Formation mechanism of ferromagnetism in Si1−xMnx diluted magnetic semiconductors journal, November 2005

Dopant-Assisted Concentration Enhancement of Substitutional Mn in Si and Ge journal, January 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Projector augmented-wave method journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Generalized Gradient Approximation Made Simple journal, October 1996

A silicon powder diffraction standard reference material journal, February 1975

Determination of thermal expansion of germanium, rhodium and iridium by X-rays journal, July 1968

Ferromagnetic percolation in MnxGe1−x dilute magnetic semiconductor journal, April 2005

Magnetic and electronic transport properties of Mn-doped silicon journal, October 2006

Ruderman-Kittel-Kasuya-Yosida–like Ferromagnetism in M n x G e 1 − x journal, January 2003

Electronic structure and ferromagnetism of Mn-doped group-IV semiconductors journal, October 2003

First-principles investigation of transition-metal-doped group-IV semiconductors: R x Y 1 − x ( R = Cr , Mn , Fe ; Y = Si , Ge ) journal, January 2005

Unusual Directional Dependence of Exchange Energies in GaAs Diluted with Mn: Is the RKKY Description Relevant? journal, October 2004

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Critical Properties from Monte Carlo Coarse Graining and Renormalization journal, August 1981

(Ga,Mn)As: A new diluted magnetic semiconductor based on GaAs journal, July 1996

Spin-dependent tunneling and properties of ferromagnetic (Ga,Mn)As (invited) journal, April 1999

Stabilization of substitutional Mn in silicon-based semiconductors journal, November 2004

Electronic structure and exchange constants in magnetic semiconductor digital alloys: chemical and band-gap effects journal, September 2006

Transport properties and origin of ferromagnetism in (Ga,Mn)As journal, January 1998

Exchange interactions in III-V and group-IV diluted magnetic semiconductors journal, March 2004

Electronic structure, exchange interactions, and Curie temperature in diluted III-V magnetic semiconductors: (GaCr)As, (GaMn)As, (GaFe)As journal, June 2003

State-tracking first-principles determination of magnetocrystalline anisotropy journal, February 1993

Low-temperature ferromagnetism in (Ga, Mn)N: Ab initio calculations journal, November 2004

Magnetic Percolation in Diluted Magnetic Semiconductors journal, September 2004

First-Principles Combinatorial Design of Transition Temperatures in Multicomponent Systems: The Case of Mn in GaAs journal, July 2006

Design rules to achieve high- T C ferromagnetism in (Ga, Mn)As alloys journal, May 2007

Influence of the local As antisite distribution on ferromagnetism in (Ga, Mn)As journal, May 2001

First principles study of the ferromagnetism in Ga 1 x Mn x As semiconductors journal, November 2004

Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn) N journal, December 2004

Ab-initio study of exchange constants and electronic structure in diluted magnetic group-IV semiconductors journal, May 2008

Magnetic properties and disorder effects in diluted magnetic semiconductors journal, November 2005

High-Curie-temperature Ga1−xMnxAs obtained by resistance-monitored annealing journal, December 2002

Spin-glass-like behavior of Ge:Mn journal, July 2006

Theory of spin glasses journal, May 1975

Numerical studies of Ising spin glasses in two, three, and four dimensions journal, April 1988

Properties of ferromagnetic III–V semiconductors journal, October 1999

Ferromagnetism in Mn-doped Ge journal, July 2002

Magnetism in Mn x Ge 1 − x semiconductors mediated by impurity band carriers journal, November 2005

Origin and control of ferromagnetism in dilute magnetic semiconductors and oxides (invited) journal, April 2008

Clustering in a Precipitate-Free GeMn Magnetic Semiconductor journal, December 2006

Dopant segregation and giant magnetoresistance in manganese-doped germanium journal, May 2007

Theory of ferromagnetic semiconductors journal, January 2007

Role of oxygen defects in diluted Mn:Ge journal, August 2008

Origin and control of high-temperature ferromagnetism in semiconductors journal, May 2007

Controlled Aggregation of Magnetic Ions in a Semiconductor: An Experimental Demonstration journal, September 2008

Contrasting Growth Modes of Mn on Ge(100) and Ge(111) Surfaces: Subsurface Segregation versus Intermixing journal, September 2004

Spintronics: A Spin-Based Electronics Vision for the Future
journal, November 2001

Spintronics: Fundamentals and applications
journal, April 2004

Making Nonmagnetic Semiconductors Ferromagnetic
journal, August 1998

Zener Model Description of Ferromagnetism in Zinc-Blende Magnetic Semiconductors
journal, February 2000

Theory of ferromagnetic (III,Mn)V semiconductors
journal, August 2006

Disorder effects in diluted magnetic semiconductors
journal, December 2003

A Group-IV Ferromagnetic Semiconductor: MnxGe1-x
journal, January 2002

High field cyclotron resonance measurements of heavily doped Si : Mn
journal, April 2001

Growth and properties of super-doped Si:Mn for spin-photonics
journal, January 2001

Auger electron spectroscopy of super-doped Si:Mn thin films
journal, April 1999

Above room temperature ferromagnetism in Mn-ion implanted Si
journal, January 2005

Stabilization of half metallicity in Mn-doped silicon upon Ge alloying
journal, October 2004

Optimal Doping Control of Magnetic Semiconductors via Subsurfactant Epitaxy
journal, February 2008

Self-Compensation in Manganese-Doped Ferromagnetic Semiconductors
journal, November 2002

Mn Distribution and Spin Polarization in ${Ga}_{1 - x} {Mn}_{x} As$
journal, May 2005

Concerted Diffusion, Clustering, and Magnetic Properties of Mn Dopants on a $2 \times 2 − T_{4}$ GaN(0001) Substrate
journal, October 2007

Effect of the location of Mn sites in ferromagnetic ${Ga}_{1 - x} {Mn}_{x} As$ on its Curie temperature
journal, April 2002

Highly enhanced Curie temperature in low-temperature annealed [Ga,Mn]As epilayers
journal, April 2003

Mn Interstitial Diffusion in $(G a, M n) A s$
journal, January 2004

Magneto-optical properties of epitaxial Mn Ge1− films
journal, May 2003

Initial stages of Mn adsorption on Ge(111)
journal, November 2004

High-Curie-temperature ferromagnetism in self-organized Ge1−xMnx nanocolumns
journal, July 2006

Formation mechanism of ferromagnetism in Si1−xMnx diluted magnetic semiconductors
journal, November 2005

Dopant-Assisted Concentration Enhancement of Substitutional Mn in Si and Ge
journal, January 2008

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Projector augmented-wave method
journal, December 1994

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Generalized Gradient Approximation Made Simple
journal, October 1996

A silicon powder diffraction standard reference material
journal, February 1975

Determination of thermal expansion of germanium, rhodium and iridium by X-rays
journal, July 1968

Ferromagnetic percolation in MnxGe1−x dilute magnetic semiconductor
journal, April 2005

Magnetic and electronic transport properties of Mn-doped silicon
journal, October 2006

Ruderman-Kittel-Kasuya-Yosida–like Ferromagnetism in ${M n}_{x} {G e}_{1 - x}$
journal, January 2003

Electronic structure and ferromagnetism of Mn-doped group-IV semiconductors
journal, October 2003

First-principles investigation of transition-metal-doped group-IV semiconductors: $R_{x} Y_{1 - x}$ $(R = Cr, Mn, Fe; Y = Si, Ge)$
journal, January 2005

Unusual Directional Dependence of Exchange Energies in GaAs Diluted with Mn: Is the RKKY Description Relevant?
journal, October 2004

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Critical Properties from Monte Carlo Coarse Graining and Renormalization
journal, August 1981

(Ga,Mn)As: A new diluted magnetic semiconductor based on GaAs
journal, July 1996

Spin-dependent tunneling and properties of ferromagnetic (Ga,Mn)As (invited)
journal, April 1999

Stabilization of substitutional Mn in silicon-based semiconductors
journal, November 2004

Electronic structure and exchange constants in magnetic semiconductor digital alloys: chemical and band-gap effects
journal, September 2006

Transport properties and origin of ferromagnetism in (Ga,Mn)As
journal, January 1998

Exchange interactions in III-V and group-IV diluted magnetic semiconductors
journal, March 2004

Electronic structure, exchange interactions, and Curie temperature in diluted III-V magnetic semiconductors: (GaCr)As, (GaMn)As, (GaFe)As
journal, June 2003

State-tracking first-principles determination of magnetocrystalline anisotropy
journal, February 1993

Low-temperature ferromagnetism in (Ga, Mn)N: Ab initio calculations
journal, November 2004

Magnetic Percolation in Diluted Magnetic Semiconductors
journal, September 2004

First-Principles Combinatorial Design of Transition Temperatures in Multicomponent Systems: The Case of Mn in GaAs
journal, July 2006

Design rules to achieve high- T _C ferromagnetism in (Ga, Mn)As alloys
journal, May 2007

Influence of the local As antisite distribution on ferromagnetism in (Ga, Mn)As
journal, May 2001

First principles study of the ferromagnetism in Ga _{1 x} Mn _x As semiconductors
journal, November 2004

Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn) $N$
journal, December 2004

Ab-initio study of exchange constants and electronic structure in diluted magnetic group-IV semiconductors
journal, May 2008

Magnetic properties and disorder effects in diluted magnetic semiconductors
journal, November 2005

High-Curie-temperature Ga1−xMnxAs obtained by resistance-monitored annealing
journal, December 2002

Spin-glass-like behavior of Ge:Mn
journal, July 2006

Theory of spin glasses
journal, May 1975

Numerical studies of Ising spin glasses in two, three, and four dimensions
journal, April 1988

Properties of ferromagnetic III–V semiconductors
journal, October 1999

Ferromagnetism in Mn-doped Ge
journal, July 2002

Magnetism in ${Mn}_{x} {Ge}_{1 - x}$ semiconductors mediated by impurity band carriers
journal, November 2005

Origin and control of ferromagnetism in dilute magnetic semiconductors and oxides (invited)
journal, April 2008

Clustering in a Precipitate-Free GeMn Magnetic Semiconductor
journal, December 2006

Dopant segregation and giant magnetoresistance in manganese-doped germanium
journal, May 2007

Theory of ferromagnetic semiconductors
journal, January 2007

Role of oxygen defects in diluted Mn:Ge
journal, August 2008

Origin and control of high-temperature ferromagnetism in semiconductors
journal, May 2007

Controlled Aggregation of Magnetic Ions in a Semiconductor: An Experimental Demonstration
journal, September 2008

Contrasting Growth Modes of Mn on Ge(100) and Ge(111) Surfaces: Subsurface Segregation versus Intermixing
journal, September 2004