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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 )

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 xO 3(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 A 2MnFeO 6 double perovskite with T N≈270K for A=La and Nd.
Authors:
ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
Publication Date:
Grant/Contract Number:
AC05-00OR22725; 7739
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)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1488711
Alternate Identifier(s):
OSTI ID: 1478559

Pajerowski, Daniel M. Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd). United States: N. p., Web. doi:10.1103/PhysRevB.98.134431.
Pajerowski, Daniel M. Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd). United States. doi:10.1103/PhysRevB.98.134431.
Pajerowski, Daniel M. 2018. "Mixing A -type and G -type B -site antiferromagnetism in AMn1-xFexO3(A=La,Nd)". United States. doi:10.1103/PhysRevB.98.134431.
@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 = {2018},
month = {10}
}

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