Abstract
We have investigated the structural, electronic, elastic and magnetic properties of Al0.75X0.25P (X = Cr, Mn, Fe) Diluted Magnetic Semiconductors (DMS) in Zinc Blende phase (B3) using Density Functional Theory (DFT) as implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code. The study of spin polarized electronic band structures and magnetic properties represent the induction of half metallic (HM) ferromagnetism with 100% spin polarisation in Al0.75Cr0.25P, Al0.75Mn0.25P and semiconductor (SC) behaviour of Al0.75Fe0.25P. Calculated positive values of phonon dispersion frequencies confirm the structural stability of compounds. The analysis of elastic properties of all materials predicts anisotropic and ductile nature.
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