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

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