Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A2V2O7 (A= Fe and Co) compounds

Optical and magnetic features of the A2V2O2(A=FeandCo) compounds are explored. Density functional theory (DFT) within a framework of FPLAPW (full-potential linearized augmented plane wave) method, as well as generalized gradient approximation plus the Hubbard parameter (GGA+U) and Hubbard on-site Coulomb interaction corrections are applied. U is evaluated assuming constraint generalized gradient approximation for transition metals Fe/Co and V. The calculated band structures for the Fe doped compounds demonstrate the metallic nature while for the Co doped we observe half metallicity possessing 100% spin polarization in the vicinity of the Fermi level. The influence of Fe/Co and V magnetic moment (μB) on the electronic, magnetic and optical features is explored in details additionally. The optical constants reveal the strong response for A2V2O2(A=FeandCo) in the IR (infra-red region) and UV (Ultra Violet) regions.