First principle investigations of the structural, electronic and magnetic properties of the new zirconium based full-Heusler compounds, Zr2MnZ (Z = Al, Ga and In)

TL;DR

This study uses density functional theory to investigate the structural, electronic, and magnetic properties of new zirconium-based full-Heusler compounds Zr2MnZ (Z=Al, Ga, In), revealing their unique spin gapless semiconducting and compensated ferrimagnetic characteristics.

Contribution

It provides first-principles insights into the stability and electronic structure of Zr2MnZ compounds, highlighting their potential for spintronic applications.

Findings

Zr2MnZ compounds are stable and exhibit inverse Heusler structure.

Zr2MnAl shows spin gapless semiconducting behavior with a 0.41 eV band gap.

Substituting Ga or In alters the electronic properties, forming pseudo band gaps in majority spin channels.

Abstract

The crystal structure, electronic and magnetic properties of the new full-Heusler compounds Zr2MnZ (Z=Al, Ga, In), were studied within the Density Functional Theory (DFT) framework. The materials exhibit unique properties that connect the spin gapless semiconducting character with the completely compensated ferrimagnetism. In magnetic configurations, Zr2MnZ (Z=Al, Ga, In) crystallize in inverse Heusler structure, are stable against decomposition and have zero magnetic moment per formula unit properties, in agreement with Slater-Pauling rule. The Zr2MnAl compound presents spin gapless semiconducting properties with a energy band gap of 0.41 eV in the majority spin channel and a zero band gap in the minority spin channel. By substituting Ga or In elements, for Al in Zr2MnAl, semiconducting pseudo band gaps are formed in the majority spin channels due to the different neighborhood around the manganese atoms, which decreases the energy of Mn's triple degenerated anti-bonding states.