Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure

Damewood, L.; Fong, C. Y.; Klein, B. M.; Yang, L. H.; Felser, C.

doi:10.1016/j.jmmm.2014.10.117

Title: Spintronic properties of Li_1.5Mn_0.5Z (Z=As, Sb) compounds in the Cu₂Sb structure

Abstract

We have investigated the spintronic properties of two formula units of Li_1.5Mn_0.5Z (Z=As, Sb), in the Cu₂Sb tetragonal crystal structure based on first-principles density-functional theory calculations, at, and near, their equilibrium (minimum total energy) lattice constants. Two groups of configurations, A and B, are formed for each type of alloy by interchanging Mn with each Li located at four different positions with respect to Li₄Z₂. Mn has four nearest neighbors in group-A and has one nearest neighbor in group-B. The bonding features of the alloys are compared to the ionic bonding in Li₄Z₂, and the tetragonal structure of cubic LiMnZ. The magnetic moments of these compounds are reasonably large and range from 3.724 to 4.056 μB, where μB is the Bohr magneton. Both group-B Li₃MnZ₂, with Z=As, exhibit half-metallic properties at their equilibrium lattice constants while only group-A of the Z=Sb compounds are half-metals. Both the modified Slater–Pauling–Kübler rule and the ionic model can predict the magnetic moments of the alloys showing half-metallicity. The modified rule can be used for exploring other potential half-metals in this class of material.

Authors:

Damewood, L. ^[1]; Fong, C. Y. ^[1]; Klein, B. M. ^[1]; Yang, L. H. ^[2]; Felser, C. ^[3]

Univ. of California, Davis, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Johannes Gutenberg Univ., Mainz (Germany)

Publication Date:: Sun Mar 01 00:00:00 EST 2015

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1811756

Alternate Identifier(s):: OSTI ID: 1249897

Report Number(s):: LLNL-JRNL-696742
Journal ID: ISSN 0304-8853; 825787; TRN: US2213195

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Magnetism and Magnetic Materials

Additional Journal Information:: Journal Volume: 377; Journal Issue: N/A; Journal ID: ISSN 0304-8853

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Spintronic materials; Ferromagnetic; Half-metals

Citation Formats


                    Damewood, L., Fong, C. Y., Klein, B. M., Yang, L. H., and Felser, C. Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure.  United States: N. p., 2015. 
Web.  doi:10.1016/j.jmmm.2014.10.117.

Copy to clipboard


                    Damewood, L., Fong, C. Y., Klein, B. M., Yang, L. H., & Felser, C. Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure.  United States.  https://doi.org/10.1016/j.jmmm.2014.10.117

Copy to clipboard


                    Damewood, L., Fong, C. Y., Klein, B. M., Yang, L. H., and Felser, C. Sun .  
"Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure".  United States.  https://doi.org/10.1016/j.jmmm.2014.10.117.  https://www.osti.gov/servlets/purl/1811756.

Copy to clipboard


                    
@article{osti_1811756,

  title        = {Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure},

  author       = {Damewood, L. and Fong, C. Y. and Klein, B. M. and Yang, L. H. and Felser, C.},

  abstractNote = {We have investigated the spintronic properties of two formula units of Li1.5Mn0.5Z (Z=As, Sb), in the Cu2Sb tetragonal crystal structure based on first-principles density-functional theory calculations, at, and near, their equilibrium (minimum total energy) lattice constants. Two groups of configurations, A and B, are formed for each type of alloy by interchanging Mn with each Li located at four different positions with respect to Li4Z2. Mn has four nearest neighbors in group-A and has one nearest neighbor in group-B. The bonding features of the alloys are compared to the ionic bonding in Li4Z2, and the tetragonal structure of cubic LiMnZ. The magnetic moments of these compounds are reasonably large and range from 3.724 to 4.056 μB, where μB is the Bohr magneton. Both group-B Li3MnZ2, with Z=As, exhibit half-metallic properties at their equilibrium lattice constants while only group-A of the Z=Sb compounds are half-metals. Both the modified Slater–Pauling–Kübler rule and the ionic model can predict the magnetic moments of the alloys showing half-metallicity. The modified rule can be used for exploring other potential half-metals in this class of material.},

  doi          = {10.1016/j.jmmm.2014.10.117},

  journal      = {Journal of Magnetism and Magnetic Materials},

  number       = N/A,

  volume       = 377,

  place        = {United States},

  year         = {Sun Mar 01 00:00:00 EST 2015},

  month        = {Sun Mar 01 00:00:00 EST 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.jmmm.2014.10.117

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 3 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

CrO ₂ predicted as a half-metallic ferromagnet
journal, September 1986

Schwarz, K.
Journal of Physics F: Metal Physics, Vol. 16, Issue 9
DOI: 10.1088/0305-4608/16/9/002

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

A useful pyramid scheme
journal, January 2011

Cava, Robert
Physics, Vol. 4
DOI: 10.1103/Physics.4.7

Structural variants and the modified Slater-Pauling curve for transition-metal-based half-Heusler alloys
journal, January 2013

Shaughnessy, M.; Damewood, L.; Fong, C. Y.
Journal of Applied Physics, Vol. 113, Issue 4
DOI: 10.1063/1.4788825

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
The Journal of Chemical Physics, Vol. 118, Issue 18
DOI: 10.1063/1.1564060

Half-Metallic Digital Ferromagnetic Heterostructure Composed of a $δ$ -Doped Layer of Mn in Si
journal, January 2006

Qian, M. C.; Fong, C. Y.; Liu, Kai
Physical Review Letters, Vol. 96, Issue 2
DOI: 10.1103/PhysRevLett.96.027211

Six low-strain zinc-blende half metals: An ab initio investigation
journal, June 2003

Pask, J. E.; Yang, L. H.; Fong, C. Y.
Physical Review B, Vol. 67, Issue 22
DOI: 10.1103/PhysRevB.67.224420

Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures
journal, March 2009

Şaşıoğlu, Ersoy
Physical Review B, Vol. 79, Issue 10
DOI: 10.1103/PhysRevB.79.100406

Special points for Brillouin-zone integrations
journal, June 1976

Monkhorst, Hendrik J.; Pack, James D.
Physical Review B, Vol. 13, Issue 12, p. 5188-5192
DOI: 10.1103/PhysRevB.13.5188

Local field effects in half-metals: A $GW$ study of zincblende CrAs, MnAs, and MnC
journal, March 2011

Damewood, L.; Fong, C. Y.
Physical Review B, Vol. 83, Issue 11
DOI: 10.1103/PhysRevB.83.113102

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Hedin, Lars
Physical Review, Vol. 139, Issue 3A
DOI: 10.1103/PhysRev.139.A796

Molecular beam epitaxy of LiMnAs
journal, May 2011

Novák, V.; Cukr, M.; Šobáň, Z.
Journal of Crystal Growth, Vol. 323, Issue 1
DOI: 10.1016/j.jcrysgro.2010.11.077

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

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds
journal, January 2011

Jungwirth, T.; Novák, V.; Martí, X.
Physical Review B, Vol. 83, Issue 3
DOI: 10.1103/PhysRevB.83.035321

Half-Metallic Antiferromagnets
journal, February 1995

van Leuken, H.; de Groot, R. A.
Physical Review Letters, Vol. 74, Issue 7
DOI: 10.1103/PhysRevLett.74.1171

First principle theory of metallic magnetism
journal, December 1984

Kübler, J.
Physica B+C, Vol. 127, Issue 1-3
DOI: 10.1016/S0378-4363(84)80039-X

Electronic and Magnetic Properties of Li_1.5Mn_0.5As Alloys in the Cu₂Sb Structure
journal, May 2013

Fong, C. Y.; Damewood, Liam; Yang, L. H.
Advanced Materials Research, Vol. 702
DOI: 10.4028/www.scientific.net/AMR.702.231

Similar Records in DOE PAGES and OSTI.GOV collections:

The Structural, Electronic, and Magnetic Properties of Binary Heusler Alloys ZCl{sub 3} (Z = Li, Na, K, Rb) with DO{sub 3}-Type Structure from First Principle Calculations

Journal Article Song, Jun-Tao ; Wei, Xiu-Mei ; Zhang, Jian-Min - Journal of Superconductivity and Novel Magnetism

The structural, electronic, and magnetic properties of binary Heusler alloys ZCl{sub 3} (Z = Li, Na, K, Rb) with DO{sub 3}-type structure have been studied by means of the first principle calculations. The calculated results reveal that all four alloys are half-metallic (HM) materials at the stable ferromagnetic ground state. The total magnetic moments (M{sub t}) of LiCl{sub 3}, NaCl{sub 3}, KCl{sub 3,} and RbCl{sub 3} alloys are all 2.000 μ{sub B}/f.u., following the Slater-Pauling rule M{sub t} = 24 − Z{sub t} for the former two alloys, while satisfying the Slater-Pauling rule M{sub t} = 30 − Z{sub t} for the latter two alloys. The spin-up band gaps of themore »« less
https://doi.org/10.1007/S10948-019-5084-6
Half-Metallic Ferrimagnetic Characteristics of Co{sub 2}YZ (Z = P, As, Sb, and Bi) New Full-Heusler Alloys: a DFT Study

Journal Article Amrich, O. ; Amine Monir, Mohammed El ; Baltach, H. ; ... - Journal of Superconductivity and Novel Magnetism

The full-Heusler alloys Co{sub 2}YZ (Z = P, As, Sb, and Bi) were investigated by using the state-of-the-art full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method within the framework of density functional theory (DFT), to understand the structural, electronic, and magnetic properties of these new Heusler alloys. The generalized gradient approximation (GGA) was chosen to define the exchange-correlation potential for studying the structural properties, whereas electronic and magnetic properties were developed by using the GGA + U scheme, where U is the Hubbard term, which explains the Coulomb repulsion and was applied to describe the “d”more »« less
https://doi.org/10.1007/S10948-017-4206-2
Electronic Structure, Elastic, Magnetic, and Optical Properties of Fe{sub 2}MnZ (Z = Si, Ge, and Sn) Full Heusler Alloys: First-Principle Calculations

Journal Article Jain, Vivek Kumar ; Lakshmi, N., E-mail: nlakshmi@mlsu.ac.in ; Jain, Rakesh ; ... - Journal of Superconductivity and Novel Magnetism

Investigations of the electronic structure, elastic, magnetic, and optical properties of Fe{sub 2}MnZ (Z = Si, Ge, and Sn) full Heusler alloys show mechanical stability with cubic symmetry in all three alloys. They are elastically anisotropic and Fe{sub 2}MnSi is ductile whereas Fe{sub 2}MnGe and Fe{sub 2}MnSn are brittle in nature. The value of total magnetic moment is 3 μ{sub B} for Fe{sub 2}MnSi and Fe{sub 2}MnGe at their equilibrium lattice constants and follows the Slater–Pauling curve. Fe{sub 2}MnSn possess the largest magnetic moment among the three with a value of 5.73 μ{sub B} at equilibrium lattice constant. Fe{sub 2}MnSimore »« less
https://doi.org/10.1007/S10948-018-4751-3
Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-Heusler LiMnZ (Z=N,P,Si)

Journal Article Damewood, L. ; Busemeyer, B. ; Shaughnessy, M. ; ... - Physical Review. B, Condensed Matter and Materials Physics

Due to their similarities to metastable zinc-blende half-metals, we systematically examined the half-Heusler compounds β -LiMn Z ( Z = N , P and Si) for their electronic, magnetic, and stability properties at optimized lattice constants and strained lattice constants that exhibit half-metallic properties. We also report the other phases of the half-Heusler structure (α and γ phases), but they are unlikely to be grown. The magnetic moments of these stable Li-based compounds are expected to reach as high as 4 μ B per unit cell when Z = Si and 5 μ B per unit cell when Z =more »« less
Cited by 39
https://doi.org/10.1103/physrevb.91.064409

Full Text Available
Study of the Electronic Structure, Magnetic and Elastic Properties and Half-Metallic Stability on Variation of Lattice Constants for CoFeCrZ (Z = P, As, Sb) Heusler Alloys

Journal Article Jain, Rakesh ; Jain, Vivek Kumar ; Chandra, Aarti R. ; ... - Journal of Superconductivity and Novel Magnetism

Structural, elastic, magnetic and electronic properties of CoFeCrZ (Z = P, As, Sb) Heusler alloys in their YI-type structure have been computed by density functional theory-based WIEN2k code within generalized gradient approximation for exchange correlation functions. Values of formation energy and elastic constants verify the stability of these alloys. True half metallic ferromagnetic behaviour with 100% spin polarization and good band gap in the minority spin are obtained for all the alloys. Magnetic moment of these alloys is 4.00 μ{sub B}, which matches well with the value predicted from Slater-Pauling rule. Half-metallicity is maintained over a wide range of latticemore »« less
https://doi.org/10.1007/S10948-017-4460-3

Similar Records

Title: Spintronic properties of Li1.5Mn0.5Z (Z=As, Sb) compounds in the Cu2Sb structure

Abstract

Citation Formats

CrO 2 predicted as a half-metallic ferromagnet journal, September 1986

Generalized Gradient Approximation Made Simple journal, October 1996

A useful pyramid scheme journal, January 2011

Structural variants and the modified Slater-Pauling curve for transition-metal-based half-Heusler alloys journal, January 2013

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Half-Metallic Digital Ferromagnetic Heterostructure Composed of a δ -Doped Layer of Mn in Si journal, January 2006

Six low-strain zinc-blende half metals: An ab initio investigation journal, June 2003

Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures journal, March 2009

Special points for Brillouin-zone integrations journal, June 1976

Local field effects in half-metals: A GW study of zincblende CrAs, MnAs, and MnC journal, March 2011

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

Molecular beam epitaxy of LiMnAs journal, May 2011

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

Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds journal, January 2011

Half-Metallic Antiferromagnets journal, February 1995

First principle theory of metallic magnetism journal, December 1984

Electronic and Magnetic Properties of Li1.5Mn0.5As Alloys in the Cu2Sb Structure journal, May 2013

Title: Spintronic properties of Li_1.5Mn_0.5Z (Z=As, Sb) compounds in the Cu₂Sb structure

CrO ₂ predicted as a half-metallic ferromagnet
journal, September 1986

Generalized Gradient Approximation Made Simple
journal, October 1996

A useful pyramid scheme
journal, January 2011

Structural variants and the modified Slater-Pauling curve for transition-metal-based half-Heusler alloys
journal, January 2013

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Half-Metallic Digital Ferromagnetic Heterostructure Composed of a $δ$ -Doped Layer of Mn in Si
journal, January 2006

Six low-strain zinc-blende half metals: An ab initio investigation
journal, June 2003

Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures
journal, March 2009

Special points for Brillouin-zone integrations
journal, June 1976

Local field effects in half-metals: A $GW$ study of zincblende CrAs, MnAs, and MnC
journal, March 2011

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Molecular beam epitaxy of LiMnAs
journal, May 2011

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

Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds
journal, January 2011

Half-Metallic Antiferromagnets
journal, February 1995

First principle theory of metallic magnetism
journal, December 1984

Electronic and Magnetic Properties of Li_1.5Mn_0.5As Alloys in the Cu₂Sb Structure
journal, May 2013