Optical conductivity of the topologically-nontrivial MXenes, Mo${}_2$HfC${}_2$O${}_2$ and W${}_2$HfC${}_2$O${}_2$: first-principles calculation and effective model analysis

The optical conductivity and the relevant electronic excitation processes are investigated in topologically-nontrivial MXenes, Mo${}_2$HfC${}_2$O${}_2$ and W${}_2$HfC${}_2$O${}_2$, utilizing first-principles calculation and effective model analysis. The numerical calculation based on the first-principles band structure reveals the presence of several characteristic features in the spectrum of optical conductivity as a function of photon energy. The drastic dependence on the photon polarization angle is also presented in terms of apparent features. In this paper, an effective model is also generated referring to the crystal symmetries and applied to reveal the microscopic origin of the characteristics. Then, it is shown that some features are strongly related to parity inversion between the conduction and valence bands, the key signature in electronic structures of topologically nontrivial insulators.