Volume 46, Issue 1 e27537
RESEARCH ARTICLE

A First-Principle Study Investigating the Half-Metallic and Mechanical Properties of Double Halide Perovskites Rb2OsX6 (X = cl, Br, and I) for Spintronic Applications

Mohamed Boubchir

Corresponding Author

Mohamed Boubchir

Research Center in Industrial Technologies CRTI, Algiers, Algeria

Laboratoire de Modélisation et de Simulation en Sciences Des Matériaux, Sidi Bel Abbès, Algeria

Correspondence:

Mohamed Boubchir ([email protected])

Search for more papers by this author
Zeyneb Bordjiba

Zeyneb Bordjiba

Laboratoire de Physique Des Matériaux (L2PM), Guelma, Algeria

Search for more papers by this author
Rabie Amraoui

Rabie Amraoui

Laboratoire de Physique Des Matériaux (L2PM), Guelma, Algeria

Search for more papers by this author
Rachid Boubchir

Rachid Boubchir

Research Center in Industrial Technologies CRTI, Algiers, Algeria

Search for more papers by this author
Hafid Aourag

Hafid Aourag

Research Center in Industrial Technologies CRTI, Algiers, Algeria

Search for more papers by this author
First published: 05 December 2024
Citations: 2

ABSTRACT

In this work, we present a density functional calculation of the structural, electronic, and mechanical properties of cubic double halide perovskites Rb2OsX6 (X = Cl, Br, and I). Our results show that these compounds are stable in the ferromagnetic phase with lattice parameters, bulk modulus, and their first-pressure derivatives in good agreement with other available theoretical data. The negative values of cohesive energy and formation energy, along with the absence of negative or imaginary frequencies in the phonon spectrum, confirm the mechanical stability of all the compounds. The Curie temperature (Tc) is determined using a Heisenberg model in the mean-field approximation. We obtained a half-metallic character for all compounds, making them promising materials for spintronic applications. The magnetic properties indicate that the Os atoms in all compounds are responsible for the magnetism, while the positive exchange constants suggest a strong preference for ferromagnetic alignment. This indicates a stable ferromagnetic phase and potential applications in spintronics. The mechanical properties demonstrate that the compounds studied are isotropic and ductile.

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.

The full text of this article hosted at iucr.org is unavailable due to technical difficulties.