Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd)

Pajerowski, Daniel M.

doi:10.1103/PhysRevB.98.134431

Title: Mixing $A$ -type and $G$ -type $B$ -site antiferromagnetism in $A M n_{1 - x} F e_{x} O_{3} (A = La, Nd)$

Abstract

Using a classical Heisenberg model with anisotropic nearest-neighbor superexchange and uniaxial anisotropy, I investigate the magnetic order of the transition metals on the B sites in AMn_1-xFe_xO₃(A=La, Nd; x=[0,1]) with Monte Carlo methods. Magnetic parameters are extracted from preexisting experimental data when available and otherwise estimated with calculations. Superexchange energies are compared to density functional theory and anisotropy energies to ligand field theory, and the potential for doping-induced strain affecting these parameters is considered. I find coexistence regions of different types of magnetic order (A-type and G-type antiferromagnetism), regions with distinct magnetic transitions for the two order parameters, noncollinear ground states for intermediate values of x that decrease the amplitude of the ordered moment in a way consistent with experiment for low dopings, and a reproduction of the experimentally determined, nonmonotonic interpolation of the ordering temperatures. The detailed shape of the phase boundaries in (x,T) space is found to be diagnostic of the magnetic interactions. Finally, these results also suggest a ferrimagnetic ground state for the A₂MnFeO₆ double perovskite with T_N≈270K for A=La and Nd.

Authors:

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division

Publication Date:: Wed Oct 17 00:00:00 EDT 2018

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1488711

Alternate Identifier(s):: OSTI ID: 1478559

Grant/Contract Number:: AC05-00OR22725; 7739

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 98; Journal Issue: 13; 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

Citation Formats


                    Pajerowski, Daniel M. Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd).  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.134431.

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                    Pajerowski, Daniel M. Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd).  United States.  https://doi.org/10.1103/PhysRevB.98.134431

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                    Pajerowski, Daniel M. Wed .  
"Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd)".  United States.  https://doi.org/10.1103/PhysRevB.98.134431.  https://www.osti.gov/servlets/purl/1488711.

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@article{osti_1488711,

  title        = {Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd)},

  author       = {Pajerowski, Daniel M.},

  abstractNote = {Using a classical Heisenberg model with anisotropic nearest-neighbor superexchange and uniaxial anisotropy, I investigate the magnetic order of the transition metals on the B sites in AMn1-xFexO3(A=La, Nd; x=[0,1]) with Monte Carlo methods. Magnetic parameters are extracted from preexisting experimental data when available and otherwise estimated with calculations. Superexchange energies are compared to density functional theory and anisotropy energies to ligand field theory, and the potential for doping-induced strain affecting these parameters is considered. I find coexistence regions of different types of magnetic order (A-type and G-type antiferromagnetism), regions with distinct magnetic transitions for the two order parameters, noncollinear ground states for intermediate values of x that decrease the amplitude of the ordered moment in a way consistent with experiment for low dopings, and a reproduction of the experimentally determined, nonmonotonic interpolation of the ordering temperatures. The detailed shape of the phase boundaries in (x,T) space is found to be diagnostic of the magnetic interactions. Finally, these results also suggest a ferrimagnetic ground state for the A2MnFeO6 double perovskite with TN≈270K for A=La and Nd.},

  doi          = {10.1103/PhysRevB.98.134431},

  journal      = {Physical Review B},

  number       = 13,

  volume       = 98,

  place        = {United States},

  year         = {Wed Oct 17 00:00:00 EDT 2018},

  month        = {Wed Oct 17 00:00:00 EDT 2018}

}

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Figures / Tables:

FIG. 1: . Experimental Néel temperatures of NdMn_1-xFe_xO₃ (♢, [18], o [15],$\square$ [19]) and LaMn_1-xFe_xO₃ ( Δ[14], ∇[21], $\vartriangleright$[20]). There is a nonmonotonic dependence of the Néel temperature $T$_N on the iron doping $x$. Lines are a scaling of end-member ordering temperatures by the number of end-member nearest neighbors.

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Strontium doping transforms manganites of type La _{1 - x} Sr _x Mn O ₃ from an insulating antiferromagnet ( x = 0 ) to a metallic ferromagnet ( x > 0.16 ) due to the induced charge carriers (holes). We employed neutron scattering experiments in order to investigate the effect of Sr doping on a tailor-made compound of composition La _0.7 S r _0.3 M n _0.1 Ti _0.3 G a _0.6 O ₃ . By the simultaneous doping with S r ^{2 +} and Ti^{4 +} ions, the compound remains in the insulating state so that themore »« less
Cited by 4
https://doi.org/10.1103/PhysRevB.95.104414

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Inelastic neutron scattering study of the anisotropic $S = 1$ spin chain $[Ni ({HF}_{2}) (3 - Clpyridine)_{4}] {BF}_{4}$

Journal Article Pajerowski, Daniel M. ; Manson, Jamie L. ; Herbrych, Jacek ; ... - Physical Review B

[Ni(HF₂)(3–Clpyridine)₄]BF₄ (NBCT) is a one-dimensional, S = 1 spin chain material that shows no magnetic neutron Bragg peaks down to temperatures of 0.1 K. Previous work identified NBCT as being in the Haldane phase and near a quantum phase transition as a function of D/J to the large-D quantum paramagnet phase (QPM), where D is the axial single-ion anisotropy and J is the intrachain superexchange. Herein, inelastic neutron scattering results are presented on partially deuterated, 11B-enriched NBCT polycrystalline samples in zero magnetic field and down to temperatures of 0.3 K. Comparison to density matrix renormalization group calculations yields D/J =more »« less
Cited by 5
https://doi.org/10.1103/PhysRevB.101.094431

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Valence, exchange interaction, and location of Mn ions in polycrystalline $M n_{x} G a_{1 - x} N (x \leq 0.04)$

Journal Article Furrer, A. ; Kramer, K. W. ; Podlesnyak, A. ; ... - Physical Review B

In this paper, we present an experimental study for polycrystalline samples of the diluted magnetic semiconductormore »« less
Cited by 1
https://doi.org/10.1103/PhysRevB.97.140102

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Title: Mixing A -type and G -type B -site antiferromagnetism in A M n 1 - x F e x O 3 ( A = La , Nd )

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Neutron-diffraction study of the magnetic properties of perovskite-like compounds LaBO3 journal, April 1957

X-ray spectroscopy at the Mn K edge in LaMnO 3 : An ab initio study journal, September 2001

Antiferromagnetic Resonance in L a M n O 3 at Low Temperature journal, July 2004

Jahn-Teller distortion and magnetic structure in LaMnO 3 : A first-principles theoretical study with full structure optimizations journal, July 2010

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Electronic structure of La 1 − x Sr x MnO 3 studied by photoemission and x-ray-absorption spectroscopy journal, May 1995

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

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Magnetic structures and magnetic phase transitions in the Mn-doped orthoferrite TbFeO 3 studied by neutron powder diffraction journal, February 2016

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Title: Mixing $A$ -type and $G$ -type $B$ -site antiferromagnetism in $A M n_{1 - x} F e_{x} O_{3} (A = La, Nd)$

Ferromagnetic Cluster on La<sub>2</sub>FeMnO<sub>6</sub>
journal, July 2014

Generalized Gradient Approximation Made Simple
journal, October 1996

Site-mixing effect on the XMCD spectrum in double perovskite Bi ₂ FeMnO ₆
journal, June 2016

High-accuracy Monte Carlo study of the three-dimensional classical Heisenberg ferromagnet
journal, March 1991

Spin waves in the antiferromagnet perovskite LaMn $O_{3}$ : A neutron-scattering study
journal, December 1996

Projector augmented-wave method
journal, December 1994

Weak ferromagnetism in LaMnO3
journal, October 1999

An x-ray absorption spectroscopic study of the electronic structure and bonding of rare-earth orthoferrites
journal, November 2011

A multiferroic ceramic with perovskite structure: (La0.5Bi0.5)(Mn0.5Fe0.5)O3.09
journal, August 2008

Structure and magnetic order in undoped lanthanum manganite
journal, June 1997

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

The preparation, and structural and multiferroic properties of B-site ordered double-perovskite Bi ₂ FeMnO ₆
journal, January 2017

Spin reorientation and structural changes in NdFeO ₃
journal, July 2005

Neutron diffraction investigation of the magnetic structure and magnetoelastic effects in NdMnO ₃
journal, July 2009

Atomic arrangement and magnetic properties of ${LaFeO}_{3} {- L a M n O}_{3}$ artificial superlattices
journal, November 1999

Magnetic Inversion Symmetry Breaking and Ferroelectricity in ${TbMnO}_{3}$
journal, August 2005

Determination of the exchange anisotropy in perovskite antiferromagnets using powder inelastic neutron scattering
journal, November 2008

Raman Scattering from Magnon Excitations in RFeO ₃
journal, December 1988

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

Particle-size dependence of orbital order-disorder transition in $La Mn O_{3}$
journal, July 2006

Magnetic structure of the mixed antiferromagnet ${NdMn}_{0.8} {Fe}_{0.2} O_{3}$
journal, October 2017

Magnetic, electronic, and optical properties of double perovskite Bi ₂ FeMnO ₆
journal, March 2017

First-principles study of structural, electronic, and magnetic properties of double perovskite ${Ho}_{2} {MnFeO}_{6}$
journal, December 2010

Dipolar interactions in rare earth orthoferrites—I.
journal, January 1974

Strong room temperature magnetism in highly resistive strained thin films of BiFe0.5Mn0.5O3
journal, January 2011

Structural and magnetic study of PrMn1–Fe O3 compounds
journal, December 2016

Superexchange interaction and symmetry properties of electron orbitals
journal, July 1959

Neutron-diffraction study of the Jahn-Teller transition in stoichiometric ${LaMnO}_{3}$
journal, February 1998

Studies on Orthoferrites at the Weizmann Institute of Science
journal, March 1965

Magnetic properties of NdMn 1−x Fe x O 3+δ (0≤ x ≤0.3) system.
journal, November 2013

Anisotropy of crystal growth mechanisms, dielectricity, and magnetism of multiferroic Bi ₂ FeMnO ₆ thin films
journal, May 2013

Neutron-diffraction study of the magnetic properties of perovskite-like compounds LaBO3
journal, April 1957

X-ray spectroscopy at the Mn K edge in ${LaMnO}_{3} :$ An ab initio study
journal, September 2001

Antiferromagnetic Resonance in ${L a M n O}_{3}$ at Low Temperature
journal, July 2004

Jahn-Teller distortion and magnetic structure in ${LaMnO}_{3}$ : A first-principles theoretical study with full structure optimizations
journal, July 2010

Spin reorientation in ${NdFe}_{0.5} {Mn}_{0.5} O_{3}$ : Neutron scattering and ab initio study
journal, October 2017

Low-energy spin dynamics of orthoferrites AFeO ₃ (A = Y, La, Bi)
journal, May 2018

LAPACK Users' Guide
software, January 1999

Crystal Structure of Gadolinium Orthoferrite, GdFeO ₃
journal, June 1956

Complementary terahertz absorption and inelastic neutron study of the dynamic anisotropy contribution to zone-center spin waves in a canted antiferromagnet $Nd Fe O_{3}$
journal, August 2014

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

Electronic structure of ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by photoemission and x-ray-absorption spectroscopy
journal, May 1995

Distorted perovskite with $e_{g}^{1}$ configuration as a frustrated spin system
journal, August 2003

Spin-reorientation transitions in rare-earth magnets
journal, July 1976

Influence of parameters U and J in the LSDA+ U method on electronic structure of the perovskites $La M O_{3} (M = C r, M n, F e, C o, N i)$
journal, December 1999

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

Magnetic properties of Bi2FeMnO6: A multiferroic material with double-perovskite structure
journal, September 2010

Antiferromagnetic structure of LaFeO3 from high resolution tof neutron diffraction
journal, June 1986

Representation analysis of magnetic structures
journal, January 1968

Magnetic moment ordering of Nd3+ and Fe3+ in NdFe03 at low temperature
journal, July 1996

Magnetic Properties and Mössbauer spectroscopy of NdFe _1-x Mn _x O ₃
journal, March 2015

Thermal evolution of the crystal structure of the orthorhombic perovskite LaFeO3
journal, October 2015

Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy
journal, July 1937

Crystal growth and crystal structures of the LnMnO3 perovskites: Ln=Nd, Sm, Eu and Gd
journal, May 2002

Magnetic structure of the manganites heavily doped by Fe and Cr ions
journal, May 2007

Importance of anisotropic Coulomb interaction in ${LaMnO}_{3}$
journal, August 2015

Probability of double exchange between Mn and Fe in ${LaMn}_{1 - x} {Fe}_{x} O_{3}$
journal, July 2004

Variation of optical gaps in perovskite-type 3 d transition-metal oxides
journal, December 1993

Spin-reorientation magnetic transitions in Mn-doped SmFeO ₃
journal, July 2017

Colossal magnetoresistance
journal, September 1997

The NumPy Array: A Structure for Efficient Numerical Computation
journal, March 2011

Magnetic structures and magnetic phase transitions in the Mn-doped orthoferrite TbFeO ₃ studied by neutron powder diffraction
journal, February 2016

Synthesis and magnetic properties of double-perovskite oxide ${La}_{2} {MnFeO}_{6}$ thin films
journal, February 2015

Theory of the Role of Covalence in the Perovskite-Type Manganites $[La, M (II)] Mn O_{3}$
journal, October 1955

KAREP - a program for calculating irreducible space-group representations
journal, August 1992