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

Automated summary

Using first-principle spin-density functional computations, the structural, magnetic, and electronic properties of Cr- and V-doped diluted magnetic semiconductors Ca1-xCrxS and Ca1-xVxSe at x = 0.25 in the B1 (NaCl) phase were investigated. The results show that Cr-doped CaZ (Z = S, Se) exhibits half-metallic character and is stable in a ferromagnetic state, while V-doped CaZ compounds display semiconductor behavior and are stable in an antiferromagnetic state. These findings suggest that Cr/V-doped CaZ (Z = S, Se) could be a promising option for spintronic applications.