# Evaluation of Neel Temperatures from Fully Self-Consistent Broken-Symmetry GW and High-Temperature Expansion: Application to Cubic Transition-Metal Oxides

journal contribution

posted on 2023-06-16, 15:20 authored by Pavel Pokhilko, Dominika ZgidUsing fully self-consistent thermal
broken-symmetry GW, we construct
effective magnetic Heisenberg Hamiltonians for a series of transition
metal oxides (NiO, CoO, FeO, and MnO), capturing a rigorous but condensed
description of the magnetic states. Then applying high-temperature
expansion, we find the decomposition coefficients for spin susceptibility
and specific heat. The radius of convergence of the found series determines
the Neel temperature. The NiO, CoO, and FeO contain a small ferromagnetic
interaction between the nearest neighbors (NNs) and the dominant antiferromagnetic
interaction between the next-nearest neighbors (NNNs). For them, the
derived Neel temperatures are in good agreement with experiment.
The case of MnO is different because both NN and NNN couplings are
antiferromagnetic and comparable in magnitude, for which the error
in the estimated Neel temperature is larger, which is a signature
of additional effects not captured by electronic structure calculations.

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small ferromagnetic interactionelectronic structure calculationstransition metal oxidesmno ), capturingfound series determinesdominant antiferromagnetic interactionderived neel temperaturesconsistent thermal brokenestimated neel temperatureneel temperaturesconsistent brokenneel temperaturecubic transitiontemperature expansionsymmetry gwspin susceptibilityspecific heatnnns ).nnn couplingsnearest neighborsmagnetic statesgood agreementfully selfdecomposition coefficientscondensed descriptionadditional effects

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