ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation
American Journal of Physics and Applications
Volume 2, Issue 6, November 2014, Pages: 156-161
Received: Nov. 29, 2014; Accepted: Dec. 22, 2014; Published: Dec. 31, 2014
Views 2757      Downloads 136
Authors
Afroj Ahmed Khan, Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal- 462 021, India; Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal - 462 026, India
Vipul Srivastava, Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal- 462 021, India; Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal - 462 026, India
Mathrubutham Rajagopalan, Crystal Growth Centre, Anna University, Chennai-600 025, India
Sankar Prasad Sanyal, Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal - 462 026, India
Article Tools
Follow on us
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.
Keywords
TB-LMTO, Inter-Metallic Compounds, ZnRE, Electronic Structure, Thermal Properties
To cite this article
Afroj Ahmed Khan, Vipul Srivastava, Mathrubutham Rajagopalan, Sankar Prasad Sanyal, ZnRE (RE=La and Ce) Intermetallics: A First-Principles Investigation, American Journal of Physics and Applications. Vol. 2, No. 6, 2014, pp. 156-161. doi: 10.11648/j.ajpa.20140206.17
References
[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.
ADDRESS
Science Publishing Group
1 Rockefeller Plaza,
10th and 11th Floors,
New York, NY 10020
U.S.A.
Tel: (001)347-983-5186