Magnetic properties of defect-free and oxygen-deficient cubic SrCoO$_{3-\delta}$

TL;DR

This study theoretically investigates the electronic and magnetic properties of SrCoO$_{3-}$, focusing on how oxygen deficiency affects its ferromagnetism and Curie temperature, aligning well with experimental data.

Contribution

It provides a detailed theoretical analysis of the magnetic exchange interactions and Curie temperature dependence on oxygen deficiency in SrCoO$_{3-}$ using advanced computational methods.

Findings

Curie temperatures match experimental values with U correction.

Oxygen deficiency influences magnetic exchange parameters.

Theoretical methods effectively predict magnetic properties.

Abstract

We investigated theoretically electronic and magnetic properties of the perovskite material SrCoO$_{3-\delta}$ with $\delta\leq 0.15$ using a projector-augmented plane-wave method and a Green's function method. This material is known from various experiments to be ferromagnetic with a Curie temperature of 260$\,$K to 305$\,$K and a magnetic moment of 1.5${\,\mu_\text{B}}$ to 3.0${\,\mu_\text{B}}$. Applying the magnetic force theorem as it is formulated within Green's function method, we calculated for SrCoO$_{3-\delta}$ the magnetic exchange parameters and estimated the Curie temperature. Including correlation effects by an effective $U$ parameter within the GGA$+U$ approach and verifying this by hybrid functional calculations, we obtained the Curie temperatures in dependence of the oxygen deficiency close to the experimental values.