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Deciphering the impact of pressure on the electronic, mechanical, and structural properties of PrMnO3 through density functional theory analysis

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Abstract

This is an investigation on the properties of PrMnO3 using density functional theory under varying pressure conditions ranging from 0 to 50 GPa. The study includes an analysis of the material's structural, electronic, mechanical, and thermal properties, utilizing the computational power of density functional theory. The Goldschmidt tolerance factor, enthalpy, and elastic stability criteria are used to evaluate the material's stability. The results suggest that the material is stable under these criteria. Furthermore, the optimization of the material is discussed based on the computed properties. The results show that the material exhibits good ferromagnetic and spintronic properties, making it a promising candidate for use in optoelectronic and spintronic devices. Overall, the findings highlight the potential of PrMnO3 to be a valuable material for these applications, as revealed through the use of density functional theory.

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Authors and Affiliations

  1. Physics Department, Faculty of Science and Art, King Abdulaziz University, Rabigh, 25711, Saudi Arabia

    A. A. Mubarak

  2. King Abdulaziz City for Science and Technology, Riyadh, 11442, Saudi Arabia

    Ayash O. Alrashdi

  3. Department of Physics, Faculty of Science and Technology, University of Central Punjab, Lahore, 53400, Pakistan

    Saad Tariq

  4. Science Faculty, Nottingham College, Nottingham, 302029, UK

    Farida Hamioud

  5. Centre for High Energy Physics, University of the Punjab, Lahore, Pakistan

    Bushra Kanwal

Authors
  1. Saad Tariq
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  2. A. A. Mubarak
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  3. Ayash O. Alrashdi
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  4. Farida Hamioud
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  5. Bushra Kanwal
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Contributions

AAM presented the main idea and wrote optical and electronic properties. WIEN2k calculations, phonon analysis, and mechanical properties sections done by ST and BK. Manuscript writes up, introduction sections, and structural properties were written and organized by AOA. English correction of the manuscript and write up of electronic properties and figures correction were organized by FH.

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Correspondence to Saad Tariq.

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Tariq, S., Mubarak, A.A., Alrashdi, A.O. et al. Deciphering the impact of pressure on the electronic, mechanical, and structural properties of PrMnO3 through density functional theory analysis. Transit Met Chem 49, 1–10 (2024). https://doi.org/10.1007/s11243-023-00540-z

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  • DOI: https://doi.org/10.1007/s11243-023-00540-z

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