First principle study on electronic, thermophysical and optical properties of ScAl3C3 and UAl3C3 under high pressure

Abstract Using first-principles calculations, this work investigated the structural, electronic, thermal and optical properties of ScAl3C3 and UAl3C3 under high pressure. Through the calculation of elastic constant, the mechanical stability of these two ceramics at high pressures were discussed. Then, by comparing the density of states of ScAl3C3 and UAl3C3 under different pressures, the pressure effect on electronic properties were discussed. What’s more, by calculating longitudinal, transverse sound, mean sound velocities, and the Debye temperatures at different pressures, the effect of high pressure on thermal properties of ScAl3C3 and UAl3C3 were explored. At the end of this work, the dielectric function e(ω) and reflectivity R(ω) of ScAl3C3 and UAl3C3 were calculated to discuss change of their optical properties under high pressure.