Abstract
Optical and magnetic features of the A(2)V(2)O(2) (A = Fe and Co) 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 onsite 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 (mu B) on the electronic, magnetic and optical features is explored in details additionally. The optical constants reveal the strong response for A(2)V(2)O(2) (A = Fe and Co) in the IR (infra-red region) and UV (Ultra Violet) regions. (C) 2018 Elsevier B.V. All rights reserved.