Study of the Structural, Electronic and Optical Properties of GdV(1-y)MyO4 (M = P / (y = 0.25 , 0.75))

Abstract

This study presents a sophisticated simulation-driven analysis employing first-principles density functional theory (DFT) calculations to investigate the electronic properties,  optical and structural of GdVO₄ doped with phosphorus (P). GdVO₄ is a member of the rare-earth orthovanadate (REVO₄) family, which encompasses rare-earth elements such as the lanthanides (La to Lu), yttrium (Y), and scandium (Sc). The study examines the impact of phosphorus doping at concentrations of 25% and 75% on key properties, including the crystal structure, band structures, and optical characteristics such as the absorption coefficient. Advanced DFT-based computational tools, as implemented in the CASTEP software package, were utilized to perform the analysis. The results underscore the potential for unveiling novel properties of phosphorus-doped GdVO₄, offering valuable insights and opening new avenues for future research in this domain.