Density Functional Studies of Electronic Structure, Chemical Bonding and Thermodynamic Properties of Ternary Lanthanum-Gold-Cadmium Inorganic Materials

Abstract

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