Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

•Analysis of electronic structure, and magnetic and structural properties of model quaternary Heusler alloys ZrRhTiZ (Z = Al, In).•Unraveled chemical and thermodynamic stabilities allow for the synthesis of these compounds.•Exceeding room temperature Curie point provides a promise for beyond room temperature spintronics and magneto-electronics applications.•The effect of uniform strain inverts the band gap from one spin channel to another spin channel resulting exchange bias like effect. Electronic structure, and magnetic and structural properties of quaternary Heusler alloys ZrRhTiZ (Z = Al, In) have been analyzed from first principles calculations. The ferromagnetic ground state and thermodynamical stability of these compounds are supported by relative total energies, and by derived formation and cohesive energies, respectively. The investigated Curie temperatures of the compounds exceed room temperature indicating that these compounds are promising candidates for beyond room temperature spintronics and magneto-electronics applications. Both compounds follow the Slater-Pauling 18 electron rule and exhibit half-metallic ferromagnetic behavior with magnetic moments of 2 μB with 100% spin polarization in one spin channel at the Fermi-level. The effect of uniform strain on half-metallicity of these compounds inverts the band gap from one spin channel to another spin channel with a mixed spin (magnetic moment) regime that can be mapped to an exchange bias like effect observed in some of the magnetic Heusler compounds. The half metallic ferromagnetic behavior is retained within −2 to 2% strain contrasting with the anomalous spin flip in −1% and 1% strain in ZrRhTiZ (Z = Al, In).