Study on the Effect of Partial Ti Substitution at Zn Sites on the Structural, Electronic, and Magnetic Properties of Zn3P2

We studied the structural, electrical, and magnetic characteristics of the Ti-substituted Zn3P2 molecule using ab-initio calculations based on density functional theory. The study considers one/two Ti atom replacements in the unit cell of Zn3P2, which contains eight molecules per formula unit (40 atoms). The ferromagnetic phase is preferred for the single Ti atom substitution, according to our findings. The total energy of the ferromagnetic phase is lower than the total energy of the nonmagnetic phase. Our calculations yield a significant value for the magnetic moment at the Ti location. These molecules could be valuable in spintronic applications, and we hope that this study inspires others to learn more about them.

Author (S) Details

G. Jaiganesh

Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

S. Mathi Jaya

Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102, India.

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