First-principles calculations of structural and electronics properties of YInN alloy

We study the structural and electronic properties of YxIn1-xN in concentrations x = 0, ¼, ½, ¾, 1 B1, B2, B3 B4 structures using density functional theory (DFT). The calculations show that for Y0.75In0.25N, B1 structure is most favorable energetically. It was determined between supercell, energetically stable phase. Additionally, Yttrium, compound Technical data are agreement were recently reported by other authors. Finally, 0.12 , phase B1. there no transition four considered. DOS band Y0.75In0.25N phases exhibits semiconductor behavior, with a direct gap ~0.6 eV ~0.7 eV, respectively while has an indirect one ~0.8 eV.