Material chemistry has always been a growing field in the modern research. For the development of new materials, not only the experimental characterization but also theoretical calculations play an important role. Such methods have been found to predict good values of the properties, which have been confirmed experimentally. Density functional theory (DFT) is one such theoretical approach, which provides an appropriate mathematical framework for determining the ground state properties of the crystalline material systems. A class of compounds that has attracted a great deal of attention in recent years is known as ternary rare earth transition metal compounds. There are large numbers of ternary rare earth transition metal compounds with 1:1:1 and 2:2:1 stoichiometry viz. LnAuCd and Ln2Au2Cd (Ln = lanthanides) [1]. In the literature, only structural information [2,3] is available about LnAuCd and Ln2Au2Cd compounds. In these compounds, f-orbital electrons of lanthanide and d-orbital electrons of Au and Cd play an important role in the electronic bonding characterization. Therefore, a special focus has been made on two compounds LaAuCd and La2Au2Cd of LnAuCd and RE2Au2Cd series to study the band structure along with the total and partial density of states to know the origin of chemical bonding. From literature's point of view, the new intermetallic
Gold-rich rare earth intermetallic compounds (viz. Ce2Au2Cd and CeAu4Cd2) show unusual magnetic and physical properties, and they have extensive applications in electronic and mechanical industries due to their good electronic and thermal behavior with high mechanical strength. In the present research article, to take full advantage of technological importance of these materials, we have investigated the structural, electronic and thermodynamic properties of Ce2Au2Cd and CeAu4Cd2 ternary intermetallic compounds using density functional theory (DFT). The electronic band structure and density of state calculations show that Ce-f orbital electrons provide metallic character to both the compounds with strong hybridization of Au-p and Cd-p orbitals at the Fermi level. The effect of temperature has been studied on the various thermodynamic parameters using the quasi-harmonic Debye model. Thermodynamic properties show that CeAu4Cd2 compound has larger mechanical resistance (or high mechanical strength or hardness) and smaller randomness compared to Ce2Au2Cd with respect to temperature.
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