Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: Co2TiSi, Co2MnSi and Co2FeSi

Qin, Guanhua; Ren, Wei; Singh, David J.

doi:10.1103/PhysRevB.101.014427

Title: Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: ${Co}_{2} TiSi, {Co}_{2} MnSi$ and ${Co}_{2} FeSi$

Abstract

Heusler ferromagnets based on Co are important materials for spintronics. This is due to the exceptional combinations of high Curie temperature and strong spin polarization, including half-metallicity, found in some of these. In this study, we investigate the full Heusler compounds, ${Co}_{2} TiSi$ , ${Co}_{2} MnSi$ , and ${Co}_{2} FeSi$ using first principles calculations. ${Co}_{2} TiSi$ and ${Co}_{2} MnSi$ are half metals, while ${Co}_{2} FeSi$ is not. The trends in the Curie temperatures are reproduced by the calculated spin wave dispersions. Remarkably, ${Co}_{2} TiSi$ is a very itinerant magnet but ${Co}_{2} FeSi$ and ${Co}_{2} MnSi$ show local moment behavior regarding the Fe and Mn, while retaining the itinerancy of the Co magnetism. These materials can therefore be described as itinerant systems with embedded local moment atoms. This provides an explanation for their exceptional behavior. We show that our results do not support the half-metallic character proposed for ${Co}_{2} FeSi$ , but they are consistent with a higher Curie temperature relative to the Mn compound. The density of states and transport spin polarizations ${Co}_{2} FeSi$ have opposite signs. Importantly, although there is a large minority spin density of states at the Fermi level, leading to a low density of states spin polarization, we find a very strong transport spin polarization in ${Co}_{2} FeSi$ . This, combined with the large moment, cubic structure, and high Curie temperature supports the further investigation of ${Co}_{2} FeSi$ for spintronic applications that make use of the transport spin polarization.

Authors:

Qin, Guanhua ^[1];

^[2];

^[3]

Shanghai Univ. (China); Univ. of Missouri, Columbia, MO (United States)
Shanghai Univ. (China)
Univ. of Missouri, Columbia, MO (United States)

Publication Date:: Tue Jan 21 00:00:00 EST 2020

Research Org.:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1592687

Grant/Contract Number:: SC0019114

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 101; Journal Issue: 1; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Heusler compounds; transport; spin polarization

Citation Formats


                    Qin, Guanhua, Ren, Wei, and Singh, David J. Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: Co2TiSi, Co2MnSi and Co2FeSi.  United States: N. p., 2020. 
Web.  doi:10.1103/PhysRevB.101.014427.

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                    Qin, Guanhua, Ren, Wei, & Singh, David J. Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: Co2TiSi, Co2MnSi and Co2FeSi.  United States.  https://doi.org/10.1103/PhysRevB.101.014427

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                    Qin, Guanhua, Ren, Wei, and Singh, David J. Tue .  
"Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: Co2TiSi, Co2MnSi and Co2FeSi".  United States.  https://doi.org/10.1103/PhysRevB.101.014427.  https://www.osti.gov/servlets/purl/1592687.

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@article{osti_1592687,

  title        = {Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: Co2TiSi, Co2MnSi and Co2FeSi},

  author       = {Qin, Guanhua and Ren, Wei and Singh, David J.},

  abstractNote = {Heusler ferromagnets based on Co are important materials for spintronics. This is due to the exceptional combinations of high Curie temperature and strong spin polarization, including half-metallicity, found in some of these. In this study, we investigate the full Heusler compounds, Co2TiSi, Co2MnSi, and Co2FeSi using first principles calculations. Co2TiSi and Co2MnSi are half metals, while Co2FeSi is not. The trends in the Curie temperatures are reproduced by the calculated spin wave dispersions. Remarkably, Co2TiSi is a very itinerant magnet but Co2FeSi and Co2MnSi show local moment behavior regarding the Fe and Mn, while retaining the itinerancy of the Co magnetism. These materials can therefore be described as itinerant systems with embedded local moment atoms. This provides an explanation for their exceptional behavior. We show that our results do not support the half-metallic character proposed for Co2FeSi, but they are consistent with a higher Curie temperature relative to the Mn compound. The density of states and transport spin polarizations Co2FeSi have opposite signs. Importantly, although there is a large minority spin density of states at the Fermi level, leading to a low density of states spin polarization, we find a very strong transport spin polarization in Co2FeSi. This, combined with the large moment, cubic structure, and high Curie temperature supports the further investigation of Co2FeSi for spintronic applications that make use of the transport spin polarization.},

  doi          = {10.1103/PhysRevB.101.014427},

  journal      = {Physical Review B},

  number       = 1,

  volume       = 101,

  place        = {United States},

  year         = {Tue Jan 21 00:00:00 EST 2020},

  month        = {Tue Jan 21 00:00:00 EST 2020}

}

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Title: Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: Co 2 TiSi , Co 2 MnSi and Co 2 FeSi

Abstract

Citation Formats

Exchange interactions and temperature dependence of magnetization in half-metallic Heusler alloys journal, November 2005

Generalized Gradient Approximation Made Simple journal, October 1996

Single-crystal metallic nanowires and metal/semiconductor nanowire heterostructures journal, July 2004

Magnetic and chemical order in Heusler alloys containing cobalt and manganese journal, January 1971

Magneto-optical properties of metallic ferromagnetic materials journal, August 1983

Properties of Heusler-type materials Fe2TSi and FeCo2Si journal, March 1977

Electronic and magnetic properties of the 4d itinerant ferromagnet SrRuO3 journal, January 1996

Ferromagnetic phases of bcc and fcc Fe, Co, and Ni journal, August 1986

Metallic nickel silicides: Experiments and theory for NiSi and first principles calculations for other phases journal, July 2016

Electronic properties of Co2FeSi investigated by X-ray magnetic linear dichroism journal, November 2014

Anomalous transport properties of the half-metallic ferromagnets Co 2 TiSi, Co 2 TiGe and Co 2 TiSn journal, September 2011

Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals journal, July 2019

Local density-functional theory of frequency-dependent linear response journal, December 1985

Simple rules for the understanding of Heusler compounds journal, May 2011

G W study of the half-metallic Heusler compounds Co 2 MnSi and Co 2 FeSi journal, December 2012

Correlations Between Structural and Magnetic Properties of Co 2 FeSi Heusler-Alloy Thin Films journal, September 2017

Correlation in the transition-metal-based Heusler compounds Co 2 MnSi and Co 2 FeSi journal, March 2006

Measuring the Spin Polarization of a Metal with a Superconducting Point Contact journal, October 1998

Exploring half-metallic Co-based full Heusler alloys using a DFT+ U method combined with linear response approach journal, January 2019

Slater-Pauling rule and Curie temperature of Co2-based Heusler compounds journal, April 2006

An itinerant antiferromagnetic metal without magnetic constituents journal, July 2015

Andreev Reflection in Ferromagnet-Superconductor Junctions journal, February 1995

Energies and Lifetimes of Magnons in Complex Ferromagnets: A First-Principle Study of Heusler Alloys journal, June 2009

BoltzTraP. A code for calculating band-structure dependent quantities journal, July 2006

Controlling the properties of high energy density permanent magnetic materials by different processing routes journal, August 2000

Spin-dependent tunnelling in magnetic tunnel junctions journal, January 2003

The S Matrix in Quantum Electrodynamics journal, June 1949

Transition from metallic to tunneling regimes in superconducting microconstrictions: Excess current, charge imbalance, and supercurrent conversion journal, April 1982

Negative Spin-Polarization of SrRuO 3 journal, December 2000

Properties of the antiferromagnetic selenite MnSeO 3 and its non-magnetic analogue ZnSnO 3 from first principles calculations journal, August 2017

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

Silicides and ohmic contacts journal, February 1998

High Temperature Magnetic Ordering in the 4 d Perovskite SrTcO 3 journal, February 2011

Structural and magnetic properties and tunnel magnetoresistance for Co 2 (Cr,Fe)Al and Co 2 FeSi full-Heusler alloys journal, February 2006

Highly ordered, half-metallic Co2FeSi single crystals journal, October 2009

Measurements of the magnetic excitations above T c in iron and nickel (invited) journal, April 1985

Investigation of Co2FeSi: The Heusler compound with highest Curie temperature and magnetic moment journal, January 2006

Electronic and magnetic properties of perovskite selenite and tellurite compounds: CoSeO 3 , NiSeO 3 , CoTeO 3 , and NiTeO 3 journal, January 2020

Itinerant half-metallic ferromagnets Co 2 Ti Z ( Z = Si , Ge , Sn ) : Ab initio calculations and measurement of the electronic structure and transport properties journal, February 2010

Large Magnetoresistance at Room Temperature in Ferromagnetic Thin Film Tunnel Junctions journal, April 1995

Probing spin polarization with Andreev reflection: A theoretical basis journal, June 2001

Electronic, magnetic and transport properties of Co2TiZ (Z=Si, Ge and Sn): A first-principle study journal, October 2010

Magnetization precession and damping in Co2FeSi Heusler alloy thin films journal, June 2019

Geometric, electronic, and magnetic structure of Co 2 FeSi : Curie temperature and magnetic moment measurements and calculations journal, November 2005

First-principles study of spin-dependent thermoelectric properties of half-metallic Heusler thin films between platinum leads journal, March 2014

Full-Heusler Co 2 FeSi alloy thin films with perpendicular magnetic anisotropy induced by MgO-interfaces journal, May 2014

Determination of the Spin Polarization of Half-Metallic CrO 2 by Point Contact Andreev Reflection journal, June 2001

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

Understanding the trend in the Curie temperatures of Co 2 -based Heusler compounds: Ab initio calculations journal, July 2007

Tunneling between ferromagnetic films journal, September 1975

Itinerant Electron Magnetism journal, August 1984

Characterization of half-metallic L21-phase Co2FeSi full-Heusler alloy thin films formed by rapid thermal annealing journal, April 2008

On the half-metallicity of Co 2 FeSi Heusler alloy: Point-contact Andreev reflection spectroscopy and ab initio study journal, June 2013

Ab initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets journal, October 2013

Measurements of spin polarization of epitaxial SrRuO3 thin films journal, January 2003

Direct observation of half-metallicity in the Heusler compound Co2MnSi journal, May 2014

Superconductivity at 22 K in Co-Doped BaFe 2 As 2 Crystals journal, September 2008

Itinerant metamagnetism in YCO 2 journal, July 1984

Spin polarization of Co2FeSi full-Heusler alloy and tunneling magnetoresistance of its magnetic tunneling junctions journal, August 2006

Electronic structure and weak itinerant magnetism in metallic Y 2 Ni 7 journal, November 2015

Magnetic correlation in itinerant magnetic materials above T C (invited) journal, March 1984

Local Density-Functional Theory of Frequency-Dependent Linear Response journal, August 1986

Characterization of half-metallic L2_1-phase Co_2FeSi full-Heusler alloy films formed by rapid thermal annealing text, January 2007

Electronic structure and Magnetism in BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ text, January 2009

Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets text, January 2013

Electronic properties of Co$_{2}$FeSi investigated by x-ray magnetic linear dichroism text, January 2013

Measurements of Spin Polarization of Epitaxial SrRuO3 Thin Films text, January 2002

Exchange interactions and temperature dependence of the magnetization in half--metallic Heusler alloys text, January 2005

Investigation of Co$_2$FeSi: The Heusler compound with Highest Curie Temperature and Magnetic Moment text, January 2005

Title: Interplay of local moment and itinerant magnetism in cobalt-based Heusler ferromagnets: ${Co}_{2} TiSi, {Co}_{2} MnSi$ and ${Co}_{2} FeSi$

Exchange interactions and temperature dependence of magnetization in half-metallic Heusler alloys
journal, November 2005

Generalized Gradient Approximation Made Simple
journal, October 1996

Single-crystal metallic nanowires and metal/semiconductor nanowire heterostructures
journal, July 2004

Magnetic and chemical order in Heusler alloys containing cobalt and manganese
journal, January 1971

Magneto-optical properties of metallic ferromagnetic materials
journal, August 1983

Properties of Heusler-type materials Fe2TSi and FeCo2Si
journal, March 1977

Electronic and magnetic properties of the 4d itinerant ferromagnet SrRuO3
journal, January 1996

Ferromagnetic phases of bcc and fcc Fe, Co, and Ni
journal, August 1986

Metallic nickel silicides: Experiments and theory for NiSi and first principles calculations for other phases
journal, July 2016

Electronic properties of Co2FeSi investigated by X-ray magnetic linear dichroism
journal, November 2014

Anomalous transport properties of the half-metallic ferromagnets Co ₂ TiSi, Co ₂ TiGe and Co ₂ TiSn
journal, September 2011

Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals
journal, July 2019

Local density-functional theory of frequency-dependent linear response
journal, December 1985

Simple rules for the understanding of Heusler compounds
journal, May 2011

G W study of the half-metallic Heusler compounds Co 2 MnSi and Co 2 FeSi
journal, December 2012

Correlations Between Structural and Magnetic Properties of Co 2 FeSi Heusler-Alloy Thin Films
journal, September 2017

Correlation in the transition-metal-based Heusler compounds ${Co}_{2} MnSi$ and ${Co}_{2} FeSi$
journal, March 2006

Measuring the Spin Polarization of a Metal with a Superconducting Point Contact
journal, October 1998

Exploring half-metallic Co-based full Heusler alloys using a DFT+ U method combined with linear response approach
journal, January 2019

Slater-Pauling rule and Curie temperature of Co2-based Heusler compounds
journal, April 2006

An itinerant antiferromagnetic metal without magnetic constituents
journal, July 2015

Andreev Reflection in Ferromagnet-Superconductor Junctions
journal, February 1995

Energies and Lifetimes of Magnons in Complex Ferromagnets: A First-Principle Study of Heusler Alloys
journal, June 2009

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Controlling the properties of high energy density permanent magnetic materials by different processing routes
journal, August 2000

Spin-dependent tunnelling in magnetic tunnel junctions
journal, January 2003

The $S$ Matrix in Quantum Electrodynamics
journal, June 1949

Transition from metallic to tunneling regimes in superconducting microconstrictions: Excess current, charge imbalance, and supercurrent conversion
journal, April 1982

Negative Spin-Polarization of ${SrRuO}_{3}$
journal, December 2000

Properties of the antiferromagnetic selenite MnSeO ₃ and its non-magnetic analogue ZnSnO ₃ from first principles calculations
journal, August 2017

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

Silicides and ohmic contacts
journal, February 1998

High Temperature Magnetic Ordering in the $4 d$ Perovskite ${SrTcO}_{3}$
journal, February 2011

Structural and magnetic properties and tunnel magnetoresistance for Co ₂ (Cr,Fe)Al and Co ₂ FeSi full-Heusler alloys
journal, February 2006

Highly ordered, half-metallic Co2FeSi single crystals
journal, October 2009

Measurements of the magnetic excitations above T _c in iron and nickel (invited)
journal, April 1985

Investigation of Co2FeSi: The Heusler compound with highest Curie temperature and magnetic moment
journal, January 2006

Electronic and magnetic properties of perovskite selenite and tellurite compounds: CoSeO 3 , NiSeO 3 , CoTeO 3 , and NiTeO 3
journal, January 2020

Itinerant half-metallic ferromagnets ${Co}_{2} Ti Z$ $(Z = Si, Ge, Sn)$ : Ab initio calculations and measurement of the electronic structure and transport properties
journal, February 2010

Large Magnetoresistance at Room Temperature in Ferromagnetic Thin Film Tunnel Junctions
journal, April 1995

Probing spin polarization with Andreev reflection: A theoretical basis
journal, June 2001

Electronic, magnetic and transport properties of Co2TiZ (Z=Si, Ge and Sn): A first-principle study
journal, October 2010

Magnetization precession and damping in Co2FeSi Heusler alloy thin films
journal, June 2019

Geometric, electronic, and magnetic structure of ${Co}_{2} FeSi$ : Curie temperature and magnetic moment measurements and calculations
journal, November 2005

First-principles study of spin-dependent thermoelectric properties of half-metallic Heusler thin films between platinum leads
journal, March 2014

Full-Heusler Co 2 FeSi alloy thin films with perpendicular magnetic anisotropy induced by MgO-interfaces
journal, May 2014

Determination of the Spin Polarization of Half-Metallic ${CrO}_{2}$ by Point Contact Andreev Reflection
journal, June 2001

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

Understanding the trend in the Curie temperatures of ${Co}_{2}$ -based Heusler compounds: Ab initio calculations
journal, July 2007

Tunneling between ferromagnetic films
journal, September 1975

Itinerant Electron Magnetism
journal, August 1984

Characterization of half-metallic L21-phase Co2FeSi full-Heusler alloy thin films formed by rapid thermal annealing
journal, April 2008

On the half-metallicity of Co 2 FeSi Heusler alloy: Point-contact Andreev reflection spectroscopy and ab initio study
journal, June 2013

Ab initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
journal, October 2013

Measurements of spin polarization of epitaxial SrRuO3 thin films
journal, January 2003

Direct observation of half-metallicity in the Heusler compound Co2MnSi
journal, May 2014

Superconductivity at 22 K in Co-Doped ${BaFe}_{2} {As}_{2}$ Crystals
journal, September 2008

Itinerant metamagnetism in YCO ₂
journal, July 1984

Spin polarization of Co2FeSi full-Heusler alloy and tunneling magnetoresistance of its magnetic tunneling junctions
journal, August 2006

Electronic structure and weak itinerant magnetism in metallic $Y_{2} {Ni}_{7}$
journal, November 2015

Magnetic correlation in itinerant magnetic materials above T C (invited)
journal, March 1984

Local Density-Functional Theory of Frequency-Dependent Linear Response
journal, August 1986

Characterization of half-metallic L2_1-phase Co_2FeSi full-Heusler alloy films formed by rapid thermal annealing
text, January 2007

Electronic structure and Magnetism in BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$
text, January 2009

Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
text, January 2013

Electronic properties of Co$_{2}$FeSi investigated by x-ray magnetic linear dichroism
text, January 2013

Measurements of Spin Polarization of Epitaxial SrRuO3 Thin Films
text, January 2002

Exchange interactions and temperature dependence of the magnetization in half--metallic Heusler alloys
text, January 2005

Investigation of Co$_2$FeSi: The Heusler compound with Highest Curie Temperature and Magnetic Moment
text, January 2005