Mechanism of Basal-Plane Antiferromagnetism in the Spin-Orbit Driven Iridate Ba2IrO4

By ab initio many-body quantum chemistry calculations, we determine the strength of the symmetric anisotropy in the 5d5 j≈1/2 layered material Ba2IrO4 . While the calculated anisotropic couplings come out in the range of a few meV, orders of magnitude stronger than in analogous 3d transition-metal c...

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Published inPhysical review. X Vol. 4; no. 2
Main Authors Katukuri, Vamshi M, Yushankhai, Viktor, Siurakshina, Liudmila, van den Brink, Jeroen, Hozoi, Liviu, Rousochatzakis, Ioannis
Format Journal Article
LanguageEnglish
Published College Park American Physical Society 17.06.2014
Subjects
Anisotropy
Antiferromagnetism
Coupling (molecular)
Couplings
Cuprates
Electronic structure
Elongation
Exchanging
Insulators
Interlayers
Iridium
Magnetic anisotropy
Magnetic properties
Magnetism
Magnets
Metal compounds
Perturbation
Quantum chemistry
Symmetry
System effectiveness
Transition metal compounds
Transition metal oxides
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Summary:By ab initio many-body quantum chemistry calculations, we determine the strength of the symmetric anisotropy in the 5d5 j≈1/2 layered material Ba2IrO4 . While the calculated anisotropic couplings come out in the range of a few meV, orders of magnitude stronger than in analogous 3d transition-metal compounds, the Heisenberg superexchange still defines the largest energy scale. The ab initio results reveal that individual layers of Ba2IrO4 provide a close realization of the quantum spin-1/2 Heisenberg-compass model on the square lattice. We show that the experimentally observed basal-plane antiferromagnetism can be accounted for by including additional interlayer interactions and the associated order-by-disorder quantum-mechanical effects, in analogy to undoped layered cuprates.
ISSN:2160-3308
DOI:10.1103/PhysRevX.4.021051