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

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.