Structural and Electronic Properties of Delafossite CuGa<sub>1−x</sub>Mn<sub>x</sub>O<sub>2</sub>(X=0.5) Nanocomposite: A First Principle Study

  • S. S. Alhassan
  • A. Shuaibu Department of Physics, Kaduna State University, Kaduna State, Nigeria
  • M. Y. Onimisi Department of Physics, Nigerian Defence Academy, Kaduna State, Nigeria
Keywords: Density Functional Theory (DFT), Generalised Gradient Approximation, Perdew-Burke-Ernzerhof (PBE)

Abstract

In this paper, we investigate the structural and electronic properties of manganese doped delafossite CuGaO2 nanocomposite using first principle study based on density functional theory (DFT). The generalised gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) has been used for both the undoped and doped systems. The crystal structure of the material does not change after manganese doping. Our calculation shows that the doped structure is stable. However, the results reveal that the 50% Mn doping decreases the band gap of the delafossite CuGaO2 system by 0.5 eV. The charge density distributions for the undoped CuGaO2 and CuGa1-xMnxO2(x=0.5) are almost the same.

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Published
2019-09-01
How to Cite
Alhassan, S. S., Shuaibu, A., & Onimisi, M. Y. (2019). Structural and Electronic Properties of Delafossite CuGa<sub>1−x</sub>Mn<sub>x</sub>O<sub>2</sub&gt;(X=0.5) Nanocomposite: A First Principle Study. Physics Memoir - Journal of Theoretical & Applied Physics, 1(3), 106-112. Retrieved from https://journals.fulafia.edu.ng/index.php/pmjtap/article/view/13
Section
Theoretical / Mathematical & Computational Physics