Using first-principles calculations, this work investigated the structural, electronic, thermal and optical properties of ScAl3C3and UAl3C3under 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 ScAl3C3and UAl3C3under 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 ScAl3C3and UAl3C3were explored. At the end of this work, the dielectric function ε(ω) and reflectivity R(ω) of ScAl3C3and UAl3C3were calculated to discuss change of their optical properties under high pressure.
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