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

• Published in: Journal of alloys and compounds 2018-10, Vol.766, p.536-545
• Main Authors: Irfan, Muhammad, Azam, Sikander, Hussain, Safdar, Khan, Saleem Ayaz, Sohail, M., Makhdoom, Madiha, Ali, Zaheer, Kityk, I.V., Muhammad, Shabbir, Al-Sehemi, Abdullah G.
• Format: Article
• Language: English
• Subjects: Electronic structure; First-principles; Optical properties; Pyrochlore oxides
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2018.06.318

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. [Display omitted] •A2V2O7 (A = Fe and Co) band structure was studied by functional theory based on FP-LAPW.•The spin polarized structure is more stable as that of without spin structure.•From the Fermi surface Co2V2O7 has higher electrical conductivity as compared to Fe2V2O7.•Spin polarized magnetic moments is 19.356 μB (Fe2V2O7), 14.002 μB (Co2V2O7).