Anisotropy in electronic, optical, and mechanical properties of superhard body-centered tetragonal C4 phase of carbon

By hybrid density functional theory, we have investigated anisotropies in the electronic, optical, and mechanical properties of the body centered tetragonal C4 phase of carbon. We predict a strong electronic anisotropy associated with the in-plane carbon-carbon covalent bonds and the zigzag carbon chains along the c-direction (out-of-plane), which results in a state-resolved directional distribution of valence electrons at the top of the valence band. The calculated adsorption spectra display highly anisotropic features which are already manifested at ambient pressure by a substantial difference (2 eV) for the absorption edges between the in-plane and out-of-plane components of the tetragonal cell. Similar anisotropic features in the elastic compressibility are also discussed.