Abstract
The elastic and thermodynamic properties of \(\hbox {NdGaO}_{3}\) and \(\hbox {NdInO}_{3}\) with the space group Pm\(\bar{3}\)m (no. 221) are studied for the first-time using density functional theory. The computed equilibrium lattice constants at stable phase are found to be 3.89 and 4.14 Å which are in a good agreement with literature. Elastic constants are computed to evaluate mechanical behaviours of materials. By applying Born stability criteria for elastic constants, it is found that both materials are mechanically stable. Moreover, bulk and shear modulus, Poisson’ ratio, Cauchy pressures, and Young modulus are examined. Ductile and brittle behaviour analysis indicates that both materials are ductile in nature. The thermodynamic properties such as thermal expansion coefficient, Grüneisen parameter, bulk modulus, specific heat capacities, and entropy are computed at a temperature range of 0–1000 K. The calculated elastic and thermodynamic properties can serve as a reference for future investigations as some of these physical properties can be difficult to determine experimentally.
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This manuscript has no associated data or the data will not be deposited. [Authors’ comment: This is a theoretical study and the data that support the findings of this study are available on request from the corresponding author.]
References
A. Dahani et al., Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles. J. Chin. Phys. B 26(1), 017101 (2017)
A. Senyshyn et al., Thermal expansion of the perovskite-type \(\text{ NdGaO}_{3}.\). J. Alloys Compd. 382(1–2), 84–91 (2004)
E. Talik et al., XPS characterisation of neodymium gallate wafers. J. Alloy. Compd. 377(1), 259–267 (2004)
M.E.A. Monir et al., Study of structural, electronic, and magnetic properties of cubic lanthanide based on oxide perovskite-type \(\text{ NdGaO}_{3}\). J. Supercond. Novel Magn. 32(7), 2149–2154 (2019)
M.E.A. Monir, Half-metallic ferromagnetism in cubic perovskite type \(\text{ NdInO}_{3}\). J. Philos. Mag. 2020, 1–16 (2020)
M.K. Butt, M. Yaseen, A. Ghaffar, M. Zahid, First principle insight into the structural, optoelectronic, half metallic, and mechanical properties of cubic perovskite \(\text{ NdInO}_{3}\). Arab. J. Sci. Eng. 20, 4967–4974 (2020)
G. Paolo et al., Quantum Espresso: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21(39), 395502 (2009)
A. Dal Corso, Pseudopotentials periodic table: from H to Pu. J. Comput. Mater. Sci. 95, 337–350 (2014)
M. Methfessel, A. Paxton, High-precision sampling for Brillouin-zone integration in metals. Phys. Rev. B 40(6), 3616 (1989)
A. Dal Corso, Elastic constants of beryllium: a first-principles investigation. J. Phys.: Condens. Matter 28(7), 075401 (2016)
S. Al, Investigations of physical properties of \(\text{ XTiH}_{3}\)and implications for solid state hydrogen storage, in Zeitschrift für Naturforschung A, p. 1023 (2019)
A. Iyigor, Investigations of structural, elastic, electronic, vibrational and thermodynamic properties of RhMnX (X \(=\) Sb and Sn). Mater. Res. Express 6(11), 116110 (2019)
R. Gaillac, P. Pullumbi, F.X. Coudert, ELATE: an open-source online application for analysis and visualization of elastic tensors. J. Phys.: Condens. Matter 28(27), 275201 (2016)
R. Singh, First principle study of structural, electronic and thermodynamic behavior of ternary intermetallic compound: CeMgTl. J. Magn. Alloys 2(4), 349–356 (2014)
F.D. Murnaghan, The compressibility of media under extreme pressures. Proc. Nat. Acad. Sci. USA 30(9), 244–247 (1944)
G.A. Geguzina, V.P. Sakhnenko, Correlation between the lattice parameters of crystals with perovskite structure. Crystallogr. Rep. 49(1), 15–19 (2004)
S. Al, N. Arikan, A. Iyigör, Investigations of structural, elastic, electronic and thermodynamic properties of \(\text{ X}_{2}\)TiAl alloys: a computational study. Zeitschr. für Naturforschung A 73(9), 859–867 (2018)
A.H. Reshak et al., First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type \(\text{ KMgH}_{3}\) crystals: novel hydrogen storage material. J. Phys. Chem. B 115(12), 2836–2841 (2011)
S. Benlamari et al., Structural, electronic, elastic, and thermal properties of \(\text{ CaNiH}_{3}\) perovskite obtained from first-principles calculations. Chin. Phys. B 27(3), 037104 (2018)
S. Al, Theoretical investigations of elastic and thermodynamic properties of \(\text{ LiXH}_{4}\) compounds for hydrogen storage. Int. J. Hydrogen Energy 44(3), 1727–1734 (2019)
P. Li et al., First-principles investigations on structural stability, elastic and electronic properties of \(\text{ Co}_{7}M_{6} (M=\) W, Mo, Nb) \(\mu \) phases. Mol. Simul. 45(9), 752–758 (2019)
C. Huang et al., First-principles calculations of stability, electronic and elastic properties of the precipitates present in 7055 aluminum alloy. Int. J. Mod. Phys. B 32(09), 1850104 (2018)
D. Pettifor, Theoretical predictions of structure and related properties of intermetallics. J. Mater. Sci. Technol. 8(4), 345–349 (1992)
S.F. Pugh XCII, Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. J. Sci. 45(367), 823–843 (1954)
V.V. Bannikov, I.R. Shein, A.L. Ivanovskii, Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite \(\text{ TaThN}_{3}\). Phys. Status Solidi (RRL) Rapid Res. Lett. 1(3), 89–91 (2007)
L. Liu et al., First-principles investigations on structural and elastic properties of orthorhombic TiAl under pressure. Crystals 7(4), 111 (2017)
C. Kürkçü, Ç. Yamçıçıer, Structural, electronic, elastic and vibrational properties of two dimensional graphene-like BN under high pressure. Solid State Commun. 303–304, 113740 (2019)
J. Long, L. Yang, X. Wei, Lattice, elastic properties and Debye temperatures of \(\text{ ATiO}_{3} (A=\)Ba, Ca, Pb, Sr) from first-principles. J. Alloy. Compd. 549, 336–340 (2013)
J. Chang et al., Structure and mechanical properties of tantalum mononitride under high pressure: A first-principles study. J. Appl. Phys. 112(8), 083519 (2012)
H. Ledbetter, A. Migliori, A general elastic-anisotropy measure. J. Appl. Phys. 100(6), 063516 (2006)
L. Qiang, H. Duo-Hui, C. Qi-Long, W. Fan-Hou, Phase transition and thermodynamic properties of \(\text{ BiFeO}_{3}\) from first-principles calculations. J. Chin. Phys. B 22(3), 037101 (2013)
P.L.D. Alexis Thérèse Petit, Recherches sur quelques points importants de la Théorie de la Chaleur. Ann. Chim. et de Phys. 10, 395–413 (1819)
A. Petit, P. Dulong, Research on some important aspects of the theory of heat. J Ann. Philos. 14, 189–198 (1819)
S. Wei, C. Li, M.Y. Chou, Ab initio calculation of thermodynamic properties of silicon. Phys. Rev. B 50(19), 14587–14590 (1994)
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Al, S. Elastic and thermodynamic properties of cubic perovskite type \(\hbox {NdXO}_{3}\) (X=Ga, In). Eur. Phys. J. B 94, 108 (2021). https://doi.org/10.1140/epjb/s10051-021-00120-z
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DOI: https://doi.org/10.1140/epjb/s10051-021-00120-z