Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF

Islam, Farhan; Gordon, Elijah; Das, Pinaki; Liu, Yong; Ke, Liqin; Abernathy, Douglas L.; McQueeney, Robert J.; Vaknin, David

doi:10.1103/PhysRevB.101.155119

Title: Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF

Abstract

In this study, inelastic neutron scattering (INS) from polycrystalline antiferromagnetic LaMnAsO, LaMnSbO, and BaMnAsF are analyzed using a $J_{1} - J_{2} - J_{c}$ Heisenberg model in the framework of the linear spin-wave theory. All three systems show clear evidence that the nearest- and next-nearest-neighbor interactions within the Mn square lattice layer ( $J_{1}$ and $J_{2}$ ) are both antiferromagnetic (AFM). However, for all compounds studied the competing interactions have a ratio of $2 J_{2} / J_{1} < 1$ , which favors the square lattice checkerboard AFM structure over the stripe AFM structure. The interplane coupling $J_{c}$ in all three systems is on the order of $~ 3 \times 10^{- 4} J_{1}$ , rendering the magnetic properties of these systems with quasi-two-dimensional character. The substitution of Sb for As significantly lowers the in-plane exchange coupling, which is also reflected in the decrease of the Néel temperature, $T_{N}$ . Although BaMnAsF shares the same MnAs sheets as LaMnAsO, their $J_{1}$ and $J_{2}$ values are substantially different. Lastly, using density functional theory, we calculate exchange parameters $J_{i j}$ to rationalize the differences among these systems.

Authors:

Islam, Farhan ^[1]; Gordon, Elijah ^[1]; Das, Pinaki ^[1]; Liu, Yong ^[1]; Ke, Liqin ^[1];

^[2]; McQueeney, Robert J. ^[3];

^[3]

Ames Laboratory (AMES), Ames, IA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Ames Laboratory (AMES), Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

Publication Date:: Wed Apr 15 00:00:00 EDT 2020

Research Org.:: Ames Lab., Ames, IA (United States)

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

OSTI Identifier:: 1616551

Alternate Identifier(s):: OSTI ID: 1615072

Report Number(s):: IS-J 10,206
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US2106470

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 101; Journal Issue: 15; 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; 36 MATERIALS SCIENCE; Spin dynamics; Pnictides; Strongly correlated systems; Inelastic neutron scattering

Citation Formats


                    Islam, Farhan, Gordon, Elijah, Das, Pinaki, Liu, Yong, Ke, Liqin, Abernathy, Douglas L., McQueeney, Robert J., and Vaknin, David. Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF.  United States: N. p., 2020. 
Web.  doi:10.1103/PhysRevB.101.155119.

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                    Islam, Farhan, Gordon, Elijah, Das, Pinaki, Liu, Yong, Ke, Liqin, Abernathy, Douglas L., McQueeney, Robert J., & Vaknin, David. Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF.  United States.  https://doi.org/10.1103/PhysRevB.101.155119

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                    Islam, Farhan, Gordon, Elijah, Das, Pinaki, Liu, Yong, Ke, Liqin, Abernathy, Douglas L., McQueeney, Robert J., and Vaknin, David. Wed .  
"Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF".  United States.  https://doi.org/10.1103/PhysRevB.101.155119.  https://www.osti.gov/servlets/purl/1616551.

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@article{osti_1616551,

  title        = {Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF},

  author       = {Islam, Farhan and Gordon, Elijah and Das, Pinaki and Liu, Yong and Ke, Liqin and Abernathy, Douglas L. and McQueeney, Robert J. and Vaknin, David},

  abstractNote = {In this study, inelastic neutron scattering (INS) from polycrystalline antiferromagnetic LaMnAsO, LaMnSbO, and BaMnAsF are analyzed using a J1-J2-Jc Heisenberg model in the framework of the linear spin-wave theory. All three systems show clear evidence that the nearest- and next-nearest-neighbor interactions within the Mn square lattice layer (J1 and J2) are both antiferromagnetic (AFM). However, for all compounds studied the competing interactions have a ratio of 2J2/J1<1, which favors the square lattice checkerboard AFM structure over the stripe AFM structure. The interplane coupling Jc in all three systems is on the order of ~3×10-4J1, rendering the magnetic properties of these systems with quasi-two-dimensional character. The substitution of Sb for As significantly lowers the in-plane exchange coupling, which is also reflected in the decrease of the Néel temperature, TN. Although BaMnAsF shares the same MnAs sheets as LaMnAsO, their J1 and J2 values are substantially different. Lastly, using density functional theory, we calculate exchange parameters Jij to rationalize the differences among these systems.},

  doi          = {10.1103/PhysRevB.101.155119},

  journal      = {Physical Review B},

  number       = 15,

  volume       = 101,

  place        = {United States},

  year         = {Wed Apr 15 00:00:00 EDT 2020},

  month        = {Wed Apr 15 00:00:00 EDT 2020}

}

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Title: Spin dynamics in antiferromagnetic oxypnictides and fluoropnictides: LaMnAsO, LaMnSbO, and BaMnAsF

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

AEMnSb 2 (AE=Sr, Ba): a new class of Dirac materials journal, January 2014

A technique for relativistic spin-polarised calculations journal, August 1977

First-principles evidence of Mn moment canting in hole-doped Ba 1 − 2 x K 2 x Mn 2 As 2 journal, February 2014

Magnetic properties and energy-mapping analysis journal, January 2013

Structure and magnetic properties of L n MnSbO ( L n = La and Ce) journal, March 2016

Projector augmented-wave method journal, December 1994

Band-filling effect on magnetic anisotropy using a Green's function method journal, July 2015

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Nontrivial Berry phase in magnetic BaMnSb 2 semimetal journal, May 2017

Layered transition-metal pnictide SrMnBi 2 with metallic blocking layer journal, August 2011

Spin liquid ground state of the spin- 1 2 square J 1 - J 2 Heisenberg model journal, July 2012

From antiferromagnetic insulator to ferromagnetic metal: Effects of hydrogen substitution in LaMnAsO journal, January 2013

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

Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in Ba 0.60 K 0.40 Mn 2 As 2 journal, July 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Nonmagnetic band gap at the Dirac point of the magnetic topological insulator (Bi1−xMnx)2Se3 journal, February 2016

Itinerant Ferromagnetism in the As 4 p Conduction Band of Ba 0.6 K 0.4 Mn 2 As 2 Identified by X-Ray Magnetic Circular Dichroism journal, May 2015

A magnetic topological semimetal Sr1−yMn1−zSb2 (y, z < 0.1) journal, July 2017

Magnetic structure and spin excitations in BaMn 2 Bi 2 journal, February 2014

Magnetic anisotropy in low-dimensional ferromagnetic systems: Fe monolayers on Ag(001), Au(001), and Pd(001) substrates journal, September 1990

Local moments and symmetry breaking in metallic PrMnSbO journal, September 2010

Crystal growth, microstructure, and physical properties of SrMnSb 2 journal, February 2019

Giant magnetoresistance in oxypnictides (La,Nd)OMnAs journal, January 2010

Short- and long-range magnetic order in LaMnAsO journal, February 2016

A Magnetic Transition Probed by the Ce Ion in Square-Lattice Antiferromagnet CeMnAsO journal, September 2011

Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions journal, February 2019

Persistence of local-moment antiferromagnetic order in Ba 1 − x K x Mn 2 As 2 journal, April 2013

Variable temperature study of the crystal and magnetic structures of the giant magnetoresistant materials L MnAsO( L = La, Nd) journal, April 2011

Spin Reorientation in the Square-Lattice Antiferromagnets RMnAsO (R = Ce, Nd): Density Functional Analysis of the Spin-Exchange Interactions between the Rare-Earth and Transition-Metal Ions journal, June 2012

Linear spin wave theory for single-Q incommensurate magnetic structures journal, March 2015

Robust antiferromagnetic spin waves across the metal-insulator transition in hole-doped BaMn 2 As 2 journal, June 2017

Insulator-to-metal transition and large thermoelectric effect in La 1−x Sr x MnAsO journal, April 2012

Relativistic spin-polarized theory of magnetoelastic coupling and magnetic anisotropy strain dependence: Application to Co/Cu(001) journal, December 1997

Anisotropic Dirac Fermions in a Bi Square Net of SrMnBi 2 journal, September 2011

Spin dynamics in the antiferromagnetic phases of the Dirac metals A MnBi 2 ( A = Sr , Ca ) journal, April 2017

Crystal, magnetic and electronic structures and properties of new BaMnPnF (Pn = As, Sb, Bi) journal, July 2013

Spin reorientation and Ce-Mn coupling in antiferromagnetic oxypnictide CeMnAsO journal, February 2015

Magnetic structure and excitations of the topological semimetal YbMnBi 2 journal, October 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

AEMnSb ₂ (AE=Sr, Ba): a new class of Dirac materials
journal, January 2014

A technique for relativistic spin-polarised calculations
journal, August 1977

First-principles evidence of Mn moment canting in hole-doped $Ba_{1 - 2 x}$ $K_{2 x}$ $Mn_{2}$ $As_{2}$
journal, February 2014

Magnetic properties and energy-mapping analysis
journal, January 2013

Structure and magnetic properties of $L n MnSbO$ ( $L n = La$ and Ce)
journal, March 2016

Projector augmented-wave method
journal, December 1994

Band-filling effect on magnetic anisotropy using a Green's function method
journal, July 2015

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Nontrivial Berry phase in magnetic BaMnSb ₂ semimetal
journal, May 2017

Layered transition-metal pnictide SrMnBi $_{2}$ with metallic blocking layer
journal, August 2011

Spin liquid ground state of the spin- $\frac{1}{2}$ square $J_{1}$ - $J_{2}$ Heisenberg model
journal, July 2012

From antiferromagnetic insulator to ferromagnetic metal: Effects of hydrogen substitution in LaMnAsO
journal, January 2013

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

Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in ${Ba}_{0.60} K_{0.40} {Mn}_{2} {As}_{2}$
journal, July 2013

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Nonmagnetic band gap at the Dirac point of the magnetic topological insulator (Bi1−xMnx)2Se3
journal, February 2016

Itinerant Ferromagnetism in the As $4 p$ Conduction Band of ${Ba}_{0.6} K_{0.4} {Mn}_{2} {As}_{2}$ Identified by X-Ray Magnetic Circular Dichroism
journal, May 2015

A magnetic topological semimetal Sr1−yMn1−zSb2 (y, z < 0.1)
journal, July 2017

Magnetic structure and spin excitations in ${BaMn}_{2} {Bi}_{2}$
journal, February 2014

Magnetic anisotropy in low-dimensional ferromagnetic systems: Fe monolayers on Ag(001), Au(001), and Pd(001) substrates
journal, September 1990

Local moments and symmetry breaking in metallic PrMnSbO
journal, September 2010

Crystal growth, microstructure, and physical properties of ${SrMnSb}_{2}$
journal, February 2019

Giant magnetoresistance in oxypnictides (La,Nd)OMnAs
journal, January 2010

Short- and long-range magnetic order in LaMnAsO
journal, February 2016

A Magnetic Transition Probed by the Ce Ion in Square-Lattice Antiferromagnet CeMnAsO
journal, September 2011

Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions
journal, February 2019

Persistence of local-moment antiferromagnetic order in Ba $_{1 - x}$ K $_{x}$ Mn $_{2}$ As $_{2}$
journal, April 2013

Variable temperature study of the crystal and magnetic structures of the giant magnetoresistant materials $L$ MnAsO( $L$ $=$ La, Nd)
journal, April 2011

Spin Reorientation in the Square-Lattice Antiferromagnets RMnAsO (R = Ce, Nd): Density Functional Analysis of the Spin-Exchange Interactions between the Rare-Earth and Transition-Metal Ions
journal, June 2012

Linear spin wave theory for single-Q incommensurate magnetic structures
journal, March 2015

Robust antiferromagnetic spin waves across the metal-insulator transition in hole-doped ${BaMn}_{2} {As}_{2}$
journal, June 2017

Insulator-to-metal transition and large thermoelectric effect in La _1−x Sr _x MnAsO
journal, April 2012

Relativistic spin-polarized theory of magnetoelastic coupling and magnetic anisotropy strain dependence: Application to Co/Cu(001)
journal, December 1997

Anisotropic Dirac Fermions in a Bi Square Net of ${SrMnBi}_{2}$
journal, September 2011

Spin dynamics in the antiferromagnetic phases of the Dirac metals $A {MnBi}_{2}$ ( $A = Sr, Ca$ )
journal, April 2017

Crystal, magnetic and electronic structures and properties of new BaMnPnF (Pn = As, Sb, Bi)
journal, July 2013

Spin reorientation and Ce-Mn coupling in antiferromagnetic oxypnictide CeMnAsO
journal, February 2015

Magnetic structure and excitations of the topological semimetal ${YbMnBi}_{2}$
journal, October 2019