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

Neetu Paliwal; Vipul Srivastava

doi:doi:10.11648/j.ijmsa.20150401.20

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

Neetu Paliwal, Vipul Srivastava

Published in International Journal of Materials Science and Applications (Volume 4, Issue 1)

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.

Published in	International Journal of Materials Science and Applications (Volume 4, Issue 1)
DOI	10.11648/j.ijmsa.20150401.20
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), 2015. Published by Science Publishing Group

Keywords

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

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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://article.sciencepublishinggroup.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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TY  - JOUR
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
PY  - 2015
N1  - https://doi.org/10.11648/j.ijmsa.20150401.20
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
SP  - 52
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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Author Information

Neetu Paliwal

Department of Physics, AISECT University, Bhopal, India
Vipul Srivastava

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

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APA Style

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

TY  - JOUR
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
PY  - 2015
N1  - https://doi.org/10.11648/j.ijmsa.20150401.20
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
SP  - 52
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  -

Copy | Download