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Electronic, Magnetic and Optical Properties of 2D Metal Nanolayers: A DFT Study

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Abstract

In the recent work, we have investigated the structural, electronic, magnetic and optical properties of graphene-like hexagonal monolayers and multilayers (up to five layers) of 3d-transition metals Fe, Co and Ni based on spin-polarized density functional theory. Here, we have taken two types of pattern namely AA-stacking and AB-stacking for the calculations. The binding energy calculations show that the AA-type configuration is energetically more stable. The calculated binding energies of Fe, Co and Ni-bilayer monolayer are − 3.24, − 2.53 and − 1.94 eV, respectively. The electronic band structures show metallic behavior for all the systems and each configurations of Fe, Co and Ni-atoms. While, the quantum ballistic conductances of these metallic systems are found to be higher for pentalayer than other layered systems. The density of states confirms the ferromagnetic behavior of monolayers and multilayers of Fe and Co having negative spin polarizations. We have also calculated frequency dependent complex dielectric function, electronic energy loss spectrum and reflectance spectrum of monolayer to pentalayer metallic systems. The ferromagnetic material shows different permittivity tensor (ɛ), which is due to high spin magnetic moment for n-layered Fe and Co two-dimensional (2D) nanolayers. The theoretical investigation suggests that the electronic, magnetic and optical properties of 3d-transition metal nanolayers offers great promise for their use in spintronics nanodevices and magneto-optical nanodevices applications.

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Acknowledgements

SKG would like to acknowledge the use of high performance computing clusters at K2-IUAC, New Delhi and YUVA, PARAM-II, Pune to obtain the partial results presented in this paper. PDB and SKG would like to thank the Science and Engineering Research Board (SERB), India for the financial support (Grant No. YSS/2015/001269).

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Authors and Affiliations

  1. Computational Materials and Nanoscience Group, Department of Physics, St. Xavier’s College, Ahmedabad, 380009, India

    Prabal Dev Bhuyan & Sanjeev K. Gupta

  2. Advanced Materials Lab, Department of Applied Physics, S.V. National Institute of Technology, Surat, 395007, India

    Deobrat Singh & Yogesh Sonvane

  3. Department of Physics, Gujarat University, Ahmedabad, 380009, India

    Prabal Dev Bhuyan & P. N. Gajjar

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  1. Prabal Dev Bhuyan
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Correspondence to Sanjeev K. Gupta.

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Bhuyan, P.D., Gupta, S.K., Singh, D. et al. Electronic, Magnetic and Optical Properties of 2D Metal Nanolayers: A DFT Study. Met. Mater. Int. 24, 904–912 (2018). https://doi.org/10.1007/s12540-018-0102-y

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