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DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3

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Abstract

Full potential linearized augmented plane wave method was used to calculate structural, electronic, magnetic, and optical properties of CsEuCl3 within the framework of density functional theory. The ground state stability of CsEuCl3 was tested among non-magnetic, ferromagnetic, and anti-ferromagnetic phases. It was found that CsEuCl3 is stable in ferromagnetic phase. The computed ground state structural parameters in stability phase show excellent agreement with the available literature. The spin-polarized electronic properties reveal that CsEuCl3 is a direct band gap semiconductor in spin-up channel and large indirect band semiconductor in spin-down states. So, the overall nature of CsEuCl3 is semiconductor. The computed magnetic properties show that the main contribution toward ferromagnetic nature of studied compound is from the Eu atom. The calculated optical properties indicated the usefulness of CsEuCl3 in devices working in visible and ultraviolet regions of electromagnetic spectrum.

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Authors and Affiliations

  1. Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, Khyber Pakhtunkhwa, 19130, Pakistan

    Malak Azmat Ali, Hadia Zarin, Sidra Salam & Anum Shah

  2. Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal, Madhya Pradesh, 462008, India

    Sajad Ahmad Dar

  3. Department of Physics, University of Peshawar, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan

    Afzal Khan

  4. Materials Modeling Laboratory, Department of Physics, Islamia College, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan

    G. Murtaza

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  1. Malak Azmat Ali
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  2. Hadia Zarin
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  3. Sidra Salam
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  4. Anum Shah
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  5. Sajad Ahmad Dar
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  6. Afzal Khan
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  7. G. Murtaza
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Correspondence to Malak Azmat Ali or Sajad Ahmad Dar.

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Ali, M.A., Zarin, H., Salam, S. et al. DFT Investigations of Structural, Magnetic, Electronic, and Optical Properties of CsEuCl3. J Supercond Nov Magn 33, 1045–1051 (2020). https://doi.org/10.1007/s10948-019-05291-6

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  • DOI: https://doi.org/10.1007/s10948-019-05291-6

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