Orbital order and ferrimagnetic properties of the new compound $Sr_8 Ca Re_3 Cu_4 O_{24}$

TL;DR

This study uses advanced computational methods to analyze the electronic and magnetic properties of a newly synthesized compound, revealing its insulating nature, magnetic ordering, and high transition temperature, consistent with experimental data.

Contribution

It introduces a detailed theoretical analysis of Sr8CaRe3Cu4O24, demonstrating the role of Re atoms in orbital ordering and magnetic interactions, and validates a spin model for finite-temperature properties.

Findings

The compound is an insulator with a net magnetic moment of 1.01 μ_B per formula unit.

Magnetic moments are mainly on Cu atoms with antiparallel alignment.

Re atoms induce orbital order leading to strong exchange interactions.

Abstract

By means of the LSDA+U method and the Green function method, we investigate the electronic and magnetic properties of the new material of Sr$_8$CaRe$_3$Cu$_4$O$_{24}$. Our LSDA+U calculation shows that this system is an insulator with a net magnetic moment of 1.01 $\mu_{\rm B}$/f.u., which is in good agreement with the experiment. Magnetic moments are mainly located at Cu atoms, and the magnetic moments of neighboring Cu sites align anti-parallel. It is the non-magnetic Re atoms that induce an orbital order of $d$ electrons of Cu atoms, which is responsible for the strong exchange interaction and the high magnetic transition temperature. Based on the LSDA+U results, we introduce an effective model for the spin degrees of freedom, and investigate the finite-temperature properties by the Green function method. The obtained results are consistent with the experimental results, indicating that the spin-alternating Heisenberg model is suitable for this compound.