First-principles calculations of the structural, elastic, mechanical, electronic and optical properties of monoclinic Hf₄CuSi₄

In this paper, the structural, electronic, elastic, mechanical and optical properties of monoclinic Hf4CuSi4 are studied using the first-principles density functional theory (DFT). The calculated structural parameters are consistent with the experimental data. The elastic constants of Hf4CuSi4 structures are calculated, indicating that Hf4CuSi4 shows mechanical stability and elastic anisotropy. According to the B/G and Poisson's ratio, monoclinic Hf4CuSi4 shows a brittle manner. The energy band structure, density of states, charge transfers and bond populations are given. And the band structure shows that the material is a metal conductor. Moreover, the optical properties and optical anisotropy of Hf4CuSi4 are shown and analyzed.