Comparative First-Principles Analysis of Ni₂TiGe Full Heusler Alloy in MnAlCu2-Type and Hg₂TiCu-Type Structures

  1. Jonathan Konyi
  2. Tumba Kaniki
  3. Jean-Marie Kanda
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Abstract

We investigated the structural, electronic, thermodynamic and magnetic properties of the full-Heusler compound Ni₂TiGe in the Hg₂TiCu-Type (inverse) and MnAlCu₂-Type (regular) structures using Density Functional Theory (DFT) with the PBE-GGA functional in the Quantum ESPRESSO code. Structural optimization confirmed the stability of both phases, with the MnAlCu₂-Type being energetically more favorable. Band structure and spin-polarized density of states analyses revealed metallic behavior in both configurations, with no band gap at the Fermi level and a total magnetic moment of 0 µB, indicating a non-magnetic ground state. These results suggest that Ni₂TiGe is a stable, non-magnetic metal that is potentially useful in spintronic and electronic applications where magnetic neutrality is required.

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  1. Version published to 10.21203/rs.3.rs-7761860/v1 on Research Square