First-principles Study of Electronic and Magnetic Properties of Manganese Decorated Graphene

Authors

  • Bishnu Prasad Paudel Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu
  • Nurapati Pantha Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu
  • Narayan Prasad Adhikari Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu

DOI:

https://doi.org/10.3126/jnphyssoc.v3i1.14439

Keywords:

DFT, Magnese, quantum espresso, band structure

Abstract

The functionalization of graphene by the addition of Manganese (Mn) atom to its surface has been investigated computationally by using density-functional theory (DFT) based first-principles method within DFT-D2 level of approximations. The calculations have been computed employing the Quantum ESPRESSO codes. The stability, geometrical structures, electronic and magnetic properties of pure and Mn adatom graphene systems have been studied. From the information of adsorption energies of Mn atom on the different sites of graphene, the top site is found to be the most favorable one for its adsorption. Present study finds that the London dispersion interaction plays a major role in the weak binding of Mn on graphene. The study of electronic and magnetic properties of Mn decorated graphene shows that the conduction and valence band are overlapped with finite density of states (DOS) at Fermi level. The dissimilar DOS for up and down spin calculations quantify magnetic moment as 5.48 μB which is consistent with the previous study

Journal of Nepal Physical Society Vol.3(1) 2015: 24-34

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Published

2016-01-28

How to Cite

Paudel, B. P., Pantha, N., & Adhikari, N. P. (2016). First-principles Study of Electronic and Magnetic Properties of Manganese Decorated Graphene. Journal of Nepal Physical Society, 3(1), 24–34. https://doi.org/10.3126/jnphyssoc.v3i1.14439

Issue

Vol. 3 No. 1 (2015)

Section

Articles

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