• 文献标题:   Magnetic and optical properties of perovskite-graphene nanocomposites LaFeO3-rGO: Experimental and DFT calculations
  • 文献类型:   Article
  • 作  者:   ABDELAAL SK, ALY AE, CHANDUVI HHM, REBAZA AVG, ATTEIA E, SHANKAR A
  • 作者关键词:   perovskite, lafeo3, density functional theory
  • 出版物名称:   CHEMICAL PHYSICS
  • ISSN:   0301-0104 EI 1873-4421
  • 通讯作者地址:   Kurseong Coll
  • 被引频次:   2
  • DOI:   10.1016/j.chemphys.2020.110874
  • 出版年:   2020

▎ 摘  要

We present an experimental and theoretical study of the perovskite-graphene nanocomposites LaFeO3 - rGO, where we demonstrate a easy way to prepare this compound using citrate auto-compulsion method, starting from corresponding metal nitrate and graphene oxide solution. The Hummer's method was used to prepare graphene oxide by chemical exfoliation of graphite. The structural characterization has been performed using XRD, FT-IR and scanning electron microscope (SEM) to analyze the morphology of the sample, FT-IR, whereas the magnetic properties has been studied using VSM measurements. Furthermore, ab-initio calculations has been performed based on the Density Functional Theory (DFT), where for a better description of the electronic and magnetic properties, the Hubbard correction was considered over the General Gradient Approximation (GGA + U).