Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A^sub 2^V^sub 2^O^sub 7^ (A= Fe and Co) compounds

• Published in: Journal of alloys and compounds Vol. 766; p. 536
• Main Authors: Irfan, Muhammad, Azam, Sikander, Hussain, Safdar, Khan, Saleem Ayaz, Sohail, M, Makhdoom, Madiha, Ali, Zaheer, Kityk, IV, Muhammad, Shabbir, Al-Sehemi, Abdullah G
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier BV 25.10.2018
• Subjects: Approximation; Cobalt; Density functional theory; Iron; Magnetic moments; Magnetic properties; Magnetism; Mathematical analysis; Metallicity; Optoelectronics; Phase transitions; Plane waves; Polarization (spin alignment); Transition metals; Ultraviolet radiation; Uranium
• ISSN: 0925-8388; 1873-4669

Optical and magnetic features of the A2V2O2 (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 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 = Fe and Co) in the IR (infra-red region) and UV (Ultra Violet) regions.