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The crystal structure, electronic and magnetic properties of the newfull-Heusler compounds Zr2MnZ (Z=Al, Ga, In), were studied within the DensityFunctional Theory (DFT) framework. The materials exhibit unique properties thatconnect the spin gapless semiconducting character with the completelycompensated ferrimagnetism. In magnetic configurations, Zr2MnZ (Z=Al, Ga, In)crystallize in inverse Heusler structure, are stable against decomposition andhave zero magnetic moment per formula unit properties, in agreement withSlater-Pauling rule. The Zr2MnAl compound presents spin gapless semiconductingproperties with a energy band gap of 0.41 eV in the majority spin channel and azero 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 majorityspin channels due to the different neighborhood around the manganese atoms,which decreases the energy of Mn's triple degenerated anti-bonding states.

journal of magnetism and magnetic materials

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