International Journal of Materials Science and Applications

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A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics

Received: 12 January 2015    Accepted: 29 January 2015    Published: 10 February 2015
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Abstract

Binary intermetallic system, Li-M (M=Ag, Hg and Tl) has been systematically evaluated and optimized using self consistent tight binding linear muffin tin orbital (TB-LMTO) method under ambient conditions. The lattice constant, bulk modulus and its pressure derivative were calculated. The lattice constants were calculated to be 3.05, 3.20 and 3.34 Å and bulk modulii were predicted to be 61.8, 50 and 37.8 GPa, for LiAg, LiHg and LiTl, respectively. Electronic band structures, partial and total densities of states were derived in B2 (CsCl) phase for the first time. The band structures show metallic character and conductivity was mostly governed by Li-d and M-d states. Furthermore, Debye temperature, Grüneisen constant and molar heat capacity in terms of coefficients of the electronic and lattice heat capacities were estimated.

DOI 10.11648/j.ijmsa.20150401.20
Published in International Journal of Materials Science and Applications (Volume 4, Issue 1, January 2015)
Page(s) 52-58
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), 2024. Published by Science Publishing Group

Keywords

TB-LMTO, Intermetallic Compounds, LiAg, LiHg, LiTl, Electronic Structure, Thermodynamical Properties

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Author Information
  • Department of Physics, AISECT University, Bhopal, India

  • Department of Engineering Physics, NRI Institute of Research & Technology, Bhopal, India

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    Neetu Paliwal, Vipul Srivastava. (2015). A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics. International Journal of Materials Science and Applications, 4(1), 52-58. https://doi.org/10.11648/j.ijmsa.20150401.20

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    ACS Style

    Neetu Paliwal; Vipul Srivastava. A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics. Int. J. Mater. Sci. Appl. 2015, 4(1), 52-58. doi: 10.11648/j.ijmsa.20150401.20

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    AMA Style

    Neetu Paliwal, Vipul Srivastava. A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics. Int J Mater Sci Appl. 2015;4(1):52-58. doi: 10.11648/j.ijmsa.20150401.20

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  • @article{10.11648/j.ijmsa.20150401.20,
      author = {Neetu Paliwal and Vipul Srivastava},
      title = {A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics},
      journal = {International Journal of Materials Science and Applications},
      volume = {4},
      number = {1},
      pages = {52-58},
      doi = {10.11648/j.ijmsa.20150401.20},
      url = {https://doi.org/10.11648/j.ijmsa.20150401.20},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijmsa.20150401.20},
      abstract = {Binary intermetallic system, Li-M (M=Ag, Hg and Tl) has been systematically evaluated and optimized using self consistent tight binding linear muffin tin orbital (TB-LMTO) method under ambient conditions. The lattice constant, bulk modulus and its pressure derivative were calculated. The lattice constants were calculated to be 3.05, 3.20 and 3.34 Å and bulk modulii were predicted to be 61.8, 50 and 37.8 GPa, for LiAg, LiHg and LiTl, respectively. Electronic band structures, partial and total densities of states were derived in B2 (CsCl) phase for the first time. The band structures show metallic character and conductivity was mostly governed by Li-d and M-d states. Furthermore, Debye temperature, Grüneisen constant and molar heat capacity in terms of coefficients of the electronic and lattice heat capacities were estimated.},
     year = {2015}
    }
    

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    T1  - A Systematic Study on Electronic and Thermodynamical Properties of Some LiM (M= Ag, Hg and Tl) Intermetallics
    AU  - Neetu Paliwal
    AU  - Vipul Srivastava
    Y1  - 2015/02/10
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    DO  - 10.11648/j.ijmsa.20150401.20
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
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    EP  - 58
    PB  - Science Publishing Group
    SN  - 2327-2643
    UR  - https://doi.org/10.11648/j.ijmsa.20150401.20
    AB  - Binary intermetallic system, Li-M (M=Ag, Hg and Tl) has been systematically evaluated and optimized using self consistent tight binding linear muffin tin orbital (TB-LMTO) method under ambient conditions. The lattice constant, bulk modulus and its pressure derivative were calculated. The lattice constants were calculated to be 3.05, 3.20 and 3.34 Å and bulk modulii were predicted to be 61.8, 50 and 37.8 GPa, for LiAg, LiHg and LiTl, respectively. Electronic band structures, partial and total densities of states were derived in B2 (CsCl) phase for the first time. The band structures show metallic character and conductivity was mostly governed by Li-d and M-d states. Furthermore, Debye temperature, Grüneisen constant and molar heat capacity in terms of coefficients of the electronic and lattice heat capacities were estimated.
    VL  - 4
    IS  - 1
    ER  - 

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