Electronic and Magnetic Properties of Cr and V Doped CaZ (Z = S, Se)

Using first-principle spin-density functional computations, the structural, magnetic, and electronic properties of Cr- V-doped diluted magnetic semiconductors Ca1-xCrxS Ca1-xVxSe at x = 0.25 in B1 (NaCl) phase are explored. Elastic constants structural (lattice constants, bulk modulus, its pressure derivative) were calculated used to establish structure stability. Plots TDOS PDOS transition metal atom-doped CaZ pure (Z S, Se) presented. Cr-doped shows half-metallic character is stable ferromagnetic state, while that compounds semiconductor behavior antiferromagnetic state. Dispersion phonons was also evaluated check global minima energy compounds. Curie temperature, moments, exchange for all doped systems. The current results excellent agreement with earlier research. Our findings imply Cr/V would make a promising option spintronic applications.