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

Tetsuro Habe

doi:10.1103/PhysRevB.111.035422

paper

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

arXiv:2501.09344 · doi:10.1103/PhysRevB.111.035422

Abstract

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.

arXiv comment11 pages, 7 figures

Optical conductivity of the topologically-nontrivial MXenes, Mo2​HfC2​O2​ and W2​HfC2​O2​: first-principles calculation and effective model analysis

Abstract

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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