First-principles investigation of pressure-induced changes in structural and electronic properties of Y 2C3 superconductor

The structural and electronic properties of Y 2C3 superconductor under different external pressures were calculated by employing the first-principles method. This shows that the lattice constants as well as the lengths of C–C dimers decrease with the pressure. Results of band structure calculations indicate that the Fermi level advances to the bonding zone with an increase in pressure; meantime, the valence and conduction bands intersect more deeply with the Fermi level. Moreover, the Fermi level is found to shift from the valley bottom of the density of states (DOS) curve to the shoulder, which means an increase in N ( E F ) , and therefore the critical temperature, T c . The calculations verify that the critical temperature is directly related to the electronic structure.