Promising ferrimagnetic double perovskite oxides towards high spin polarization at high temperature

TL;DR

This paper predicts that certain double perovskite oxides are half-metallic ferrimagnets with high Curie temperatures, making them promising for high-temperature spintronic applications.

Contribution

First-principles calculations identify four new Bi2ABO6 double perovskites with potential for high-temperature spin polarization.

Findings

Bi2FeMoO6 has a Curie temperature of 650 K.

The predicted half-metallic gap reaches 0.71 eV.

Negative formation energies suggest feasible synthesis.

Abstract

We predict through our first-principles calculations that four double perovskite oxides of Bi2ABO6 (AB = FeMo, MnMo, MnOs, CrOs) are half-metallic ferrimagnets. Our calculated results shows that the four optimized structures have negative formation energy, from -0.42 to -0.26 eV per formula unit, which implies that they could probably be realized. In the case of Bi2FeMoO6, the half-metallic gap and Curie temperature are predicted to reach to 0.71 eV and 650 K, respectively, which indicates that high spin polarization could be kept at high temperatures far beyond room temperature. It is believed that some of them could be synthesized soon and would prove useful for spintronic applications.