The physical properties of AlB2-type structures CaGa2 and BaGa2 : An ab-initio study
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The fundamental characteristic features including the lattice parameters, electronic structures, elastic constants, and vibrational properties of di-galadies CaGa2 and BaGa2 materials were investigated by using first-principles calculations. According to the findings, although the calculated elastic constants show that both the materials are found to be mechanically stable, the phonon dispersion curves reveal the dynamic instability of the former compound of CaGa2. Moreover, the parameters of Vicker's hardness, shear modulus, Young's modulus and Poisson's ratios are derived from the obtained single-crystal elastic constants. Detailed analyses of electronic band structures, partial densities of states and Fermi surface topologies are also given in the current study. Finally, using Allen-Dynes-modified McMillan formula the critical transition temperature (T-c) values are found to be 0.9 K and 1.2 K for the CaGa2 and BaGa2 respectively.