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

The crystal structure, electronic and magnetic properties of predicted new full-Heusler compounds Zr₂MnZ (Z=Al, Ga, In) were studied within the density functional theory (DFT) framework. These materials exhibit unique properties that connect the spin gapless semiconducting character with the completely compensated ferrimagnetism. Magnetically ordered Zr₂MnZ (Z=Al, Ga, In) compounds crystallize in inverse Heusler structure are stable against decomposition and have zero magnetic moment per formula unit, in agreement with Slater–Pauling rule. The Zr₂MnAl compound presents semiconducting properties with an energy band gap of 0.41 eV in the majority spin channel and a zero band gap in the minority spin channel. By substituting completely the Al in Zr₂MnAl via Ga and In elements, semiconducting pseudo band gaps are formed in the majority spin channels due to different neighborhoods around the manganese atoms, which decreases the energy of Mn triple degenerated anti-bonding states. - Highlights: • Zr₂MnZ (Z=Al, Ga, In) compounds exhibit zero magnetic moments per formula unit, in the ground state. • Zr₂MnAl exhibits spin gapless semiconducting properties. • Zr₂MnZ (Z=Ga, In) presents semiconducting pseudo band gaps, around Fermi level.