First-principles study of the structural, electronic, magnetic and elastic properties of Y x Gd 1-x N alloys

The structural stability, electronic structure, and optical properties of the novel YxGd1-xN ternary alloys were studied using the FP-LAPW method with the generalized gradient approximation + Hubbard U (GGA + U). Our results reveal that YxGd1-xN alloys can be experimentally synthesized because they exhibit energetic and mechanical stability. All these systems present semiconducting behavior. Both GdN and YN are indirect band gap semiconductors while YxGd1-xN alloys are direct band gap semiconductors for x=0.25,0.5,0.75 because of hybridization between d (Y) and Gd(f) orbitals in the vicinity of the Fermi energy level. The f-d coupling induces the major magnetic moments on the Gd atom. The absorption spectra are reasonably high (>105 cm−1) and the bandgap energy and structure spacing match between YN and GaN which made YxGd1-xN alloys suitable for optoelectronic applications. In the absence of experimental work, our results can be useful for further studies.