Structural, electronic, optical, mechanical and magnetic properties of Co2CrZ (Z = As, B, Ga, Pb) full-Heusler compounds

Abstract

Two separate computational algorithms have been used in the current investigation of Full-heusler compounds. One is the pseudo-potential approach used in the Atomistic Tool Kit-Virtual Nanolab, while the other is FP-LAPW method as implemented in WIEN2k. In the computational code, these compounds exhibit mattelic character in both the majority and minority spin channels. According to the WIEN2k and ATK-VNL codes, the computed magnetic moments of these compounds Co2CrZ (Z = As, B, Ga, and Pb) are 4.93 µB and 5.02 µB, 3.00 µB and 3.08 µB, 3.02 µB and 3.16 µB, and 4.07 µB and 4.30 µB, respectively. Between the estimated value and the Slater-Pauling rule, we discovered excellent agreement. These compounds' optical characteristics include reflectivity, refractive index, excitation coefficient, and absorption coefficient, among others. An analysis has been done on the electron energy loss and optical conductivity. Both the electron energy-loss function and the absorption coefficient increase as the energy value increases. As per the results of elastic properties, Co2CrZ compounds with Z = As, Pb are ductile by nature, whereas those with Z = B, Ga are brittle. Co2CrZ (Z = As, B, Ga, and Pb) compounds exhibit metallic behaviour when their Cauchy pressure (CP = C12 - C44) value is positive.