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Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

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A Correction to this article was published on 15 May 2018

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Abstract

Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

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Change history

  • 15 May 2018

    Authors Khursheed Ahmad Parrey and Shakeel Ahmad Khandy included the names of Asad Niazi, Anver Aziz, and S. G. Ansari as co-authors of this article without their permission.

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Acknowledgements

One of the authors, A. Laref, wants to acknowledge the “Research Center of Female Scientific and Medical Colleges”, Deanship of Scientific Research, King Saud University for the financial support.

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Authors and Affiliations

  1. Department of Physics, Jamia Millia Islamia, New Delhi, 110025, India

    Khursheed Ahmad Parrey, Ishtihadah Islam,  Asad Niazi & Anver Aziz

  2. Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, MP, 474011, India

    Shakeel Ahmad Khandy & Dinesh C. Gupta

  3. Department of Physics, College of Science, King Saud University, Riyadh, Saudi Arabia

    Amel Laref

  4. Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, 110025, India

    S. G. Ansari

  5. Department Laboratoire de Physique Quantique de la matire et de Modlisation Mathmatique (LPQ3M), Universit de Mascara, 29000, Mascara, Algeria

    R. Khenata

  6. Department of Physics, National Institute of Technology, Srinagar, J&K, 190006, India

    Seemin Rubab

Authors
  1. Khursheed Ahmad Parrey
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  2. Shakeel Ahmad Khandy
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  3. Ishtihadah Islam
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  4. Amel Laref
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  6. Asad Niazi
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  8. S. G. Ansari
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  9. R. Khenata
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Correspondence to Shakeel Ahmad Khandy.

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Parrey, K.A., Khandy, S.A., Islam, I. et al. Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations. J. Electron. Mater. 47, 3615–3621 (2018). https://doi.org/10.1007/s11664-018-6207-8

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  • DOI: https://doi.org/10.1007/s11664-018-6207-8

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