First-principles study of electronic structure and elasticity of UAlx (x=1,2,3) system

Abstract

Abstract A detailed theoretical study of structural, electronic, and elastic properties of cubic UAlx (x=1,2,3) is presented employing the pseudopotential plane-wave method based on density-functional theory. The structure parameters of these three compounds have been calculated within generalized gradient approximation (GGA) and local density approximation (LDA). The calculated results were compared with the experimental data and previous research. With the GGA approximation, the elastic constants, shear modulus, Young's modulus, and Poisson's ratio of UAlx (x=1,2,3) are derived. According to the generalized mechanical stability criteria for cubic crystals, our calculation suggested that C15 UAl2 and L12 UAl3 are stable substance under hydrostatic pressures, but B2 UAl might be expected as a metastable compound, which is not reported in previous literature, and future experimental confirmation is needed. Furthermore, the calculated energy band structure and density of state (DOS) are found to be in good agreement with the theoretical values. Additionally, the charge density of these compounds have also been worked out and analyzed.