Electronic structure of half-metallic double perovskites

TL;DR

This study uses advanced electronic structure calculations to analyze the magnetic and electronic properties of half-metallic double perovskites, revealing consistent magnetic alignments and similar electronic structures across different compounds.

Contribution

It provides detailed self-interaction corrected calculations of the electronic structure and magnetic moments of specific half-metallic double perovskites, highlighting their similar electronic features.

Findings

Fe and Mo/Re magnetic moments are anti-parallel.

Re magnetic moment is about -1.1 μB, Mo about -0.4 μB.

All compounds have a gap in majority spin and metallic minority spin states.

Abstract

We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurations, for the half-metallic double perovskites such as Sr$_{2}$FeMoO$_{6}$, Ba$_{2}$FeMoO$_{6}$, Ca$_{2}$FeMoO$_{6}$, and Ca$_{2}$FeReO$_{6}$. We conclude that the Fe and Mo (or Re) spin magnetic moments are anti-parallel aligned, and the magnitude of the hybridization induced moment on Mo does not vary much between the different compounds. The hybridization spin magnetic moment on Re is of the order of -1.1 $\mu_{B}$, while that on Mo is about -0.4 $\mu_{B}$, independently of the alkaline earth element. Also the electronic structure of all the compounds studied is very similar, with a well defined gap in the majority spin component and metallic density of states for the minority spin component, with highly hybridized Fe, Mo (or Re), and oxygen bands.