Intraband and interband transitions in X _2 MnSi(X=Fe,Co,Ni), Fe _2 YSi(Y=V,Cr,Mn) and Fe _2 MnZ(Z=Si,Ge,Sn) full-Heusler alloys: first principles calculations

The electronic structure and optical properties of three different groups of full-Heusler alloys, X _2 MnSi (X=Fe,Co,Ni), Fe _2 YSi (Y=V,Cr,Mn), and Fe _2 MnZ (Z=Si,Ge,Sn), were investigated using density functional theory (DFT). Our results reveal that the half-metallicity properties can be controlled by changing the atomic contributions at the X, Y, and Z positions. Additionally, we considered both intraband and interband transitions to investigate the optical properties of these compounds. Due to the partially occupied d orbitals of transition metal atoms around the Fermi level, the optical absorption peak of these compounds is located in the visible range of light. Meanwhile, intraband transition plays the main role in the infrared range of light. Our findings suggest that full-Heusler alloys can be promising candidates for optoelectronic applications. Graphical abstract