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The Structural, Electronic, Magnetic, Thermodynamic, and Mechanical Properties of Quaternary Heusler Alloys TiHfIrZ (Z = Al, Ga, In)

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Abstract

The structural, electronic, magnetic, thermodynamic, and mechanical properties of the hypothetical quaternary Heusler alloys (QHAs) TiHfIrZ (Z = Al, Ga, In) have been investigated by first-principles calculations within generalized gradient approximation (GGA) method. Since the QHAs TiHfIrZ (Z = Al, Ga, In) are not studied experimentally and theoretically so far, we first research that the most stable configurations of the QHAs TiHfIrZ (Z = Al, Ga, In) are all Y-type (I) in ferromagnetic (FM) phase. The large absolute values of both negative formation energy and positive cohesion energy verify the thermodynamic stabilities of the QHAs TiHfIrZ (Z = Al, Ga, In). The higher than the room-temperature Curie temperatures TC, as large as 2 μB/f.u total magnetic moments per formula unit and the half-metallic (HM) characters, indicate the QHAs TiHfIrZ (Z = Al, Ga, In) can be used in the magnetoelectronics and spintronics fields. The QHAs TiHfIrZ (Z = Al, Ga, In) have mechanical stabilities, ductility, and high hardness. The lattice constant regions of maintaining the HM characters are 5.722–6.405 Å, 5.786–6.402 Å, and 5.839–6.589 Å for QHAs TiHfIrZ (Z = Al, Ga, In), respectively.

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Authors and Affiliations

  1. College of Physics and Information Technology, Shaanxi Normal University, Xian, 710119, Shaanxi, People’s Republic of China

    Yang Zhou, Jian-Min Zhang, Xiu-Mei Wei & Yu-Hong Huang

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  1. Yang Zhou
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  2. Jian-Min Zhang
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Correspondence to Jian-Min Zhang.

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Zhou, Y., Zhang, JM., Wei, XM. et al. The Structural, Electronic, Magnetic, Thermodynamic, and Mechanical Properties of Quaternary Heusler Alloys TiHfIrZ (Z = Al, Ga, In). J Supercond Nov Magn 33, 2235–2243 (2020). https://doi.org/10.1007/s10948-020-05492-4

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