Mixing $A$ type and $G$ type $B$ site antiferromagnetism in $A\mathrm{M}{\mathrm{n}}_{1\text{}x}\mathrm{F}{\mathrm{e}}_{x}{\mathrm{O}}_{3}\phantom{\rule{0ex}{0ex}}(A=\mathrm{La},\text{Nd})$
Using a classical Heisenberg model with anisotropic nearestneighbor superexchange and uniaxial anisotropy, I investigate the magnetic order of the transition metals on the B sites in AMn _{1x}Fe _{x}O _{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 dopinginduced strain affecting these parameters is considered. I find coexistence regions of different types of magnetic order (Atype and Gtype 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 _{2}MnFeO _{6} 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:
 Grant/Contract Number:
 AC0500OR22725; 7739
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review B
 Additional Journal Information:
 Journal Volume: 98; Journal Issue: 13; Journal ID: ISSN 24699950
 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) (SC22)
 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 AMn1xFexO3(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 AMn1xFexO3(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 AMn1xFexO3(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 AMn1xFexO3(A=La,Nd)},
author = {Pajerowski, Daniel M.},
abstractNote = {Using a classical Heisenberg model with anisotropic nearestneighbor superexchange and uniaxial anisotropy, I investigate the magnetic order of the transition metals on the B sites in AMn1xFexO3(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 dopinginduced strain affecting these parameters is considered. I find coexistence regions of different types of magnetic order (Atype and Gtype 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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