Abstract
The phase stability, structural, magnetic, electronic, mechanical and thermal properties of cubic GdX3 (X = In, Sn, Tl and Pb) rare earth intermetallics, which crystallize in AuCu3-type structure, have been investigated using first-principles density functional theory based on full-potential linearized augmented plane wave method. The calculations are carried out within local spin approximation and local spin approximation along with Hubbard term for the exchange correlation potential in order to obtain the appropriate results. The computed lattice parameters using local spin approximation along with Hubbard term are in good agreement with the experimental results. It is lucid from the magnetic stability curves that all these studied compounds are magnetic in nature. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The results of cohesive energy indicate that these compounds are stable in AuCu3 phase at ambient conditions and that the stability of GdSn3 is the strongest among the investigated cubic GdX3 compounds. We, for the first time, predict the second-order elastic constants for these compounds. All these GdX3 compounds, except GdIn3, are found to be ductile in nature in accordance with Pugh’s criteria. Poisson’s ratio, Young’s modulus, shear modulus, anisotropy factor, average sound velocities, density and Debye temperature of these GdX3 compounds are also estimated for the first time.
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S J Asadabadi, S Cottenier, H Akbarzadeh, R Saki and M. Rots Phys. Rev. B 66 195103 (2002)
S A Wolf et al. Science 294 1488 (2001)
G M Muller et al. Nature Mater. 8 56 (2009)
T Iizuka, T Mizuno, B H Min, Y S Kwon and S Kimura J. Phys. Soc. Japan 81 043703 (2012)
P K Jha and S P Sanyal Phys. Rev. B 52 15898 (1995)
P K Jha and S P Sanyal Phys. B Condens. Matter 216 125 (1995)
S D Gupta, S K Gupta and P K Jha Comput. Mater. Sci. 49 910 (2010)
J A Abraham, G Pagare, S S Chouhan and S P Sanyal Intermetallics 51 1 (2014)
M Kwiecien, G Chelkowska and A Betlinska Mater. Sci.-Poland 25 2 (2007)
J Feng et al. Acta Mater. 59 1742 (2011)
B Coqblin The Electronic Structure of Rare Earth Metals and Alloys (New York: Academic Press) (1977)
J C Van Dongen et al Phys. Rev. B 27(3) 1887 (1983)
G Pagare, P Soni, V Srivastava and S P Sanyal J. Phys. Chem. Solids 70 650 (2009)
Z Kletowski, A Czopnik, A Tal and F R de Boer Phys. B 281&282 163 (2000)
Z Kletowski Solid State Commun. 81 297 (1992)
G E Grechnev, A S Panfilov, I V Svechkarev, K H J Buschow and A Czopnik J. Alloys Comp. 226 107 (1995)
S J Asadabadi and H Akbarzadeh Phys. B 349 76 (2004)
M P J Punkkinen, K Kokko and I J Vayrynen J. Alloys Comp. 350 5 (2003)
K H J Buschow, H W de Wijn and A M van Diepen J. Chem. Phys. 50 137 (1969)
D J Singh and L Nordstrom Plane Waves Pseudo Potentials and the LAPW Method (New York: Springer) (2006)
P Blaha, K Schwarz, G K H Madsen, D Kuasnicka and J Luitz WIEN2k An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties K. Schwarz Technical Universitat Wien Austria. ISBN: 3-9501031-1-2 (2001)
V I Anisimov and O Gunnarsson Phys. Rev. B 43 7570 (1991)
V I Anisimov, I V Solovyev, M A Korotin, M T Czyzyk and G A Sawatzky Phys. Rev. B 48 16929 (1993)
Z Sun, S Li, R Ahuja and J M Schneider Solid State Commun. 129 589 (2004)
C Jasiukiewicz and V Karpus Solid State Commun. 128 167 (2003)
P Wachter, M Filzmoser and J Rebizant Phys. B 293 199 (2001)
F Birch J. Appl. Phys. 9 279 (1938)
A Landelli and A Palenzona Handbook on the Physics and Chemistry of Rare Earths (Amsterdam: North-Holland) p 2 (1979)
D W Zhou, P Peng and J S Liu J. Alloys Compd. 428 316 (2007)
L W Roeland et al. J. Phys. F Met. Phys. 5 L233 (1975)
W M Temmerman and P A Sterne J. Phys. Condens. Matter 2 5529 (1990)
M J Pang, Y Z Zhang, M X Ling, S J Wei, Y Liu and Y Du Solid State Commun. 151 1135 (2011)
H Z Wang, Y Z Zhan, M J Pang and Y Du Solid State Commun. 151 1814 (2011)
V Mankad, N Rathod, S D Gupta, S K Gupta and P K Jha Mater. Chem. Phys. 129 816 (2011)
J A Abraham, G Pagare, S S Chouhan and S P Sanyal Computat. Mater. Sci. 81 423 (2014)
J A Abraham, G Pagare, S S Chouhan and S P Sanyal J. Mater. Sci. 50 542 (2015)
S S Chouhan, G Pagare, M Rajagopalan and S P Sanyal J. Solid State Sci. 14 1004 (2012)
R. Hill Proc. Phys. Soc. Lond. A 65 349 (1952)
W Voigt Ann. Phys. 38 573 (1889)
A Reuss and Z. Angew Math. Phys. 9 49 (1929)
C H Jenkins and S K Khanna A Modern Integration of Mechanics and Materials in Structural Design. Mechanics of Materials. ISBN: 0-12-383852-5 62-72 (2005)
W Feng et al. Phys. B 405 4294 (2010)
S F Pugh Phil. Mag. Ser. 45 823 (1954)
J B Levine, S H Tolbert and R B Kaner Adv. Funct. Mater. 19 3519 (2009)
J Haines, J M Leger and G Bocquillon Annu. Rev. Mater. Res. 3 11 (2001)
D G Pettifor Mater. Sci. Technol. 8 345 (1992)
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The authors are thankful to MPCST for the financial support for Major Research Project. The authors are also thankful to Dr. Sunil Singh Chouhan for his valuable assistance and suggestions.
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Pagare, G., Abraham, J.A. & Sanyal, S.P. Theoretical study of phase stability, structural, magnetic, mechanical and thermal behavior of gadolinium-based intermetallic compounds in cubic AuCu3 structure. Indian J Phys 90, 57–65 (2016). https://doi.org/10.1007/s12648-015-0729-1
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DOI: https://doi.org/10.1007/s12648-015-0729-1