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 |
TB-LMTO, Inter-Metallic Compounds, ZnRE, Electronic Structure, Thermal Properties
| [1] | P. Villars and L.D. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases, Vols. 1-4, ASM International, Materials Park, OH. (1991). |
| [2] | R. W. G. Wyckoff, Crystal Structures, 2nd edn., Vols. 1-2, Inter-science, 1963, (1965). |
| [3] | I. R. McGill, Platinum Metals Rev. 21 (1977) 85. |
| [4] | N. S. Stoloff, Materials Science and Engineering: A 258 (1998) 1. |
| [5] | E.P. George, I. Baker, Encyclopedia of Materials: Science and Technology (Second Edition), (2001) 4201. |
| [6] | C. M. Austin, Current Opinion in Solid State and Materials Science, 4 (1999) 239. |
| [7] | R. Mahlangu, M.J. Phasha, H.R. Chauke, P.E. Ngoepe, Intermetallics, 33 (2013) 27. |
| [8] | Baisheng Sa, Jian Zhou, Zhimei Sun, Intermetallics, 22 (2012) 92. |
| [9] | Ş. Uğur, G. Uğur, F. Soyalp, M.R. Ellialtıoğlu Intermetallics, 22 (2012) 218. |
| [10] | Zhiwen Yang, Jinglian Du, Bin Wen, Chuanzheng Hu, Roderick Melnik, Intermetallics, 32 (2013) 156. |
| [11] | Gitanjali Pagare, Sunil Singh Chouhan, Pooja Soni and S . P. Sanyal, Solid State Sciences, 18 (2013) 141. |
| [12] | Sunil Singh Chouhan, Gitanjali Pagare, S.P. Sanyal, M. Rajagopalan, Computational Materials Science, 65 (2012) 58. |
| [13] | B. Kocak, Y.O. Ciftci, K. Colakoglu, E. Deligoz, Physica B: Condensed Matter, 406 (2011) 388 ; Q. Chen, Z. Huang, Z. Zhao and C. Hu, Computational Materials Science 67 (2013) 196. |
| [14] | Yao-jun SHI, Yu-lei DU, Guang CHEN, Transactions of Nonferrous Metals Society of China, 22 (2012) 654. |
| [15] | X. Tao, Y. Ouyang, H. Liu, F. Zeng, Y. Feng and Z. Jin, Comp. Mater. Sci. 40 (2007) 226 (and references therein). |
| [16] | Vipul Srivastava, Afroj A. Khan, M. Rajagopalan, Sankar P. Sanyal, Physica B: Condensed Matter, 407 (2011) 198. |
| [17] | O.K. Andersen, Phys. Rev. B 12 (1975) 3060. |
| [18] | O.K. Andersen, O. Jepsen, Phys. Rev. Lett. 53 (1984) 2571. |
| [19] | W. Kohn, L.J. Sham, Phys. Rev. A 140 (1965) 1133. |
| [20] | Gitanjali Pagare, Vipul Srivastava, Sankar P. Sanyal, and M. Rajagopalan, Physica. B Condensed Matter, 406 (2011) 449. |
| [21] | U.van Barth, L. Hedin, J. Phys. C 5 (1972) 1629. |
| [22] | O. Jepsen, O.K. Andersen, Solid State Commun. 9 (1971) 1763. |
| [23] | F. Birch, J. Geophys. Rev. 83 (1978) 1257. |
| [24] | P. Debye, Ann. d. Physik 39 (1912) 786. |
| [25] | Vipul Srivastava, M Rajagopalanm and S P Sanyal, Physica B 403 (2008) 3615. |
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
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
Share This Article
Twitter
Linked In
Facebook
Copy
Download@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}
}
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 -
Email: