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ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation

Received: 29 November 2014     Accepted: 22 December 2014     Published: 31 December 2014
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Abstract

ZnRE (RE= La and Ce) intermetallics were investigated with respect to their electronic properties using first principles tight binding linear muffin tin orbital method. Electronic band structures, partial and total densities of states have been derived. The band structures show metallic character; the conductivity is mostly governed by Zn-3d and RE-4f states. The thermodynamical properties like Debye temperature and Grüneisen constant are estimated using Debye-Grüneisen (DG) model. The value of Debye temperature is calculated to be 193 K for ZnLa and 191 K for ZnCe. The Co-efficient of electronic heat capacity is also estimated and discussed. It is found to be 4.97 mJ/K2mol for ZnLa and 29.29 mJ/K2mol for ZnCe in calculations. The estimation of cohesive energy revealed the bond strength between Zn and RE. These estimated values are found to be 753.6 KJ/mol and 812.5 KJ/mol for ZnLa and ZnCe, respectively.

Published in American Journal of Physics and Applications (Volume 2, Issue 6)
DOI 10.11648/j.ajpa.20140206.17
Page(s) 156-161
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2014. Published by Science Publishing Group

Keywords

TB-LMTO, Inter-Metallic Compounds, ZnRE, Electronic Structure, Thermal Properties

References
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Cite This Article
  • APA Style

    Afroj Ahmed Khan, Vipul Srivastava, Mathrubutham Rajagopalan, Sankar Prasad Sanyal. (2014). ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation. American Journal of Physics and Applications, 2(6), 156-161. https://doi.org/10.11648/j.ajpa.20140206.17

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    ACS Style

    Afroj Ahmed Khan; Vipul Srivastava; Mathrubutham Rajagopalan; Sankar Prasad Sanyal. ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation. Am. J. Phys. Appl. 2014, 2(6), 156-161. doi: 10.11648/j.ajpa.20140206.17

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    AMA Style

    Afroj Ahmed Khan, Vipul Srivastava, Mathrubutham Rajagopalan, Sankar Prasad Sanyal. ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation. Am J Phys Appl. 2014;2(6):156-161. doi: 10.11648/j.ajpa.20140206.17

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  • @article{10.11648/j.ajpa.20140206.17,
      author = {Afroj Ahmed Khan and Vipul Srivastava and Mathrubutham Rajagopalan and Sankar Prasad Sanyal},
      title = {ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation},
      journal = {American Journal of Physics and Applications},
      volume = {2},
      number = {6},
      pages = {156-161},
      doi = {10.11648/j.ajpa.20140206.17},
      url = {https://doi.org/10.11648/j.ajpa.20140206.17},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpa.20140206.17},
      abstract = {ZnRE (RE= La and Ce) intermetallics were investigated with respect to their electronic properties using first principles tight binding linear muffin tin orbital method. Electronic band structures, partial and total densities of states have been derived. The band structures show metallic character; the conductivity is mostly governed by Zn-3d and RE-4f states. The thermodynamical properties like Debye temperature and Grüneisen constant are estimated using Debye-Grüneisen (DG) model. The value of Debye temperature is calculated to be 193 K for ZnLa and 191 K for ZnCe. The Co-efficient of electronic heat capacity is also estimated and discussed. It is found to be 4.97 mJ/K2mol for ZnLa and 29.29 mJ/K2mol for ZnCe in calculations. The estimation of cohesive energy revealed the bond strength between Zn and RE. These estimated values are found to be 753.6 KJ/mol and 812.5 KJ/mol for ZnLa and ZnCe, respectively.},
     year = {2014}
    }
    

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  • TY  - JOUR
    T1  - ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation
    AU  - Afroj Ahmed Khan
    AU  - Vipul Srivastava
    AU  - Mathrubutham Rajagopalan
    AU  - Sankar Prasad Sanyal
    Y1  - 2014/12/31
    PY  - 2014
    N1  - https://doi.org/10.11648/j.ajpa.20140206.17
    DO  - 10.11648/j.ajpa.20140206.17
    T2  - American Journal of Physics and Applications
    JF  - American Journal of Physics and Applications
    JO  - American Journal of Physics and Applications
    SP  - 156
    EP  - 161
    PB  - Science Publishing Group
    SN  - 2330-4308
    UR  - https://doi.org/10.11648/j.ajpa.20140206.17
    AB  - ZnRE (RE= La and Ce) intermetallics were investigated with respect to their electronic properties using first principles tight binding linear muffin tin orbital method. Electronic band structures, partial and total densities of states have been derived. The band structures show metallic character; the conductivity is mostly governed by Zn-3d and RE-4f states. The thermodynamical properties like Debye temperature and Grüneisen constant are estimated using Debye-Grüneisen (DG) model. The value of Debye temperature is calculated to be 193 K for ZnLa and 191 K for ZnCe. The Co-efficient of electronic heat capacity is also estimated and discussed. It is found to be 4.97 mJ/K2mol for ZnLa and 29.29 mJ/K2mol for ZnCe in calculations. The estimation of cohesive energy revealed the bond strength between Zn and RE. These estimated values are found to be 753.6 KJ/mol and 812.5 KJ/mol for ZnLa and ZnCe, respectively.
    VL  - 2
    IS  - 6
    ER  - 

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Author Information
  • Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal- 462 021, India

  • Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal- 462 021, India

  • Crystal Growth Centre, Anna University, Chennai-600 025, India

  • Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal - 462 026, India

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