First-Principles Calculations to Investigate Structural, Electronic, Optical and Magnetic Properties of Pyrochlore Oxides Eu2Tm2O7 (Tm = Hf, Sn, Zr) for Energy Applications

Three newly designed pyrochlore oxides, Eu2Tm2O7 (Tm = Hf, Sn, Zr), are analyzed for their magnetic, optical and electronic properties using ab-initio calculations within the context of density functional theory (DFT). We can refer these compounds as direct bandgap materials because there is a very slight difference between height bands at Γ- M-point. It observed that engineering be performed by replacing Hf with Sn Zr. from total states (TDOS) plots shape curves not same in spin up down channels, showing significant magnetic moment compounds. evident major portion (mtot) comes Eu-atoms. In all compounds, O, Zr atoms negative, whereas Eu-atoms positive, antiparallel arrangement. both absorption incoming photons also shown ultraviolet (UV) region. conclude on basis Rω utilized applications such anti-reflecting coatings. These potential candidates photovoltaic applications, solar cells, due to efficient visible UV regions.