Theoretical prediction of antiferromagnetism in layered perovskite Sr$_2$TcO$_4$

TL;DR

This paper uses advanced theoretical methods to predict antiferromagnetic properties and transition temperatures of layered perovskite Sr$_2$TcO$_4$, revealing its proximity to a Mott transition and estimating its Neel temperature.

Contribution

It provides the first theoretical prediction of antiferromagnetism and Neel temperature for Sr$_2$TcO$_4$ using DFT+DMFT and Monte Carlo simulations, including dipolar interactions.

Findings

Sr$_2$TcO$_4$ is close to a Mott insulator-to-metal transition.

Strong antiferromagnetic coupling within the layer.

Predicted Neel temperature of 500-600K.

Abstract

We theoretically investigate magnetic properties of Sr$_2$TcO$_4$, a 4d transition-metal layered perovskite of the K$_2$NiF$_4$-type with half-filled t$_{2g}$ states. The effect of local Coulomb repulsion between the t$_{2g}$ orbitals is included within the density-functional theory (DFT)+U and DFT+dynamical mean-field theory (DMFT) methods. The DFT+DMFT predicts paramagnetic Sr$_2$TcO$_4$ to be close to the Mott insulator-to-metal transition, similarly to the cubic compound SrTcO$_3$. The inter-site exchange interactions computed within the DFT+DMFT framework point to a strong antiferromagnetic coupling between the neighboring Tc sites within the layer. We then evaluate the N\'eel temperature $T_N$ within a classical Monte Carlo approach including dipolar interactions, which stabilize the magnetic order in the frustrated K$_2$NiF$_4$ lattice structure. Our approach is applied to a set of layered and cubic perovskites. The obtained $T_N$ are in fair agreement with experiment. Within the same approach we predict $T_N$ of Sr$_2$TcO$_4$ to be in the 500-600K range.