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Exploring structural, electronic and thermo-elastic properties of metallic AMoO3 (A = Pb, Ba, Sr) molybdates

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Abstract

The structural, electronic and thermodynamic properties of AMoO3 (A = Pb, Ba and Sr) molybdates have been investigated by deploying density functional theory. Computed elastic constants and corresponding properties is the first comparative report on AMoO3.The elastic properties match well with the available literature. Results have shown that the studied compounds exhibit stable anti-ferromagnetic, ductile cubic phase along with metallic attributes. Electron spin density contours and DOS were used to shed light on surface morphology of metal-oxide-metal type of mixed bonding. By analyzing enthalpy of formations for AMoO3, SrMoO3 has found to be the most stable than Pb and Ba molybdates. Our results are predictions for future experimentations to develop electronic devices based on studied compounds.

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Acknowledgements

Shahid Mahmood Ramay would like to extend his sincere appreciation to the Deanship of Scientific Research at King Saud University for funding under Research Group (No. RG 1435-004).

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Authors and Affiliations

  1. Centre of Excellence in Solid State Physics, University of Punjab, Lahore, 54590, Pakistan

    Saad Tariq

  2. Department of Physics, School of Science, University of Management and Technology, Lahore, 54770, Pakistan

    M. Imran Jamil

  3. Department of Physics, University of Engineering and Technology, Lahore, 54890, Pakistan

    Azeem Sharif

  4. Physics and Astronomy Department, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia

    Shahid Mahmood Ramay

  5. Department of Physics, COMSATS Institute of Information Technology, Lahore, 54000, Pakistan

    Hasnain Ahmad

  6. Department of Physics, Allama Iqbal Open University, Islamabad, 44000, Pakistan

    Noor ul Qamar

  7. Department of Electrical and Computer Engineering, McMaster University, Hamilton, ON, Canada

    Bashir Tahir

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  1. Saad Tariq
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Correspondence to Saad Tariq.

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Tariq, S., Jamil, M.I., Sharif, A. et al. Exploring structural, electronic and thermo-elastic properties of metallic AMoO3 (A = Pb, Ba, Sr) molybdates. Appl. Phys. A 124, 44 (2018). https://doi.org/10.1007/s00339-017-1452-x

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  • DOI: https://doi.org/10.1007/s00339-017-1452-x

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