Optical conductivity of the topologically nontrivial MXenes Mo2HfC2O2 and W2HfC2O2 : First-principles calculation and effective model analysis

IF 3.7 2区物理与天体物理 Q1 Physics and Astronomy Physical Review B Pub Date : 2025-01-14 DOI:10.1103/physrevb.111.035422

Tetsuro Habe

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Abstract

The optical conductivity and the relevant electronic excitation processes are investigated in topologically nontrivial MXenes Mo2HfC2O2 and W2HfC2O2 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.

Published by the American Physical Society

2025

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拓扑非平凡MXenes Mo2HfC2O2和W2HfC2O2的光电导率：第一性原理计算和有效模型分析

利用第一性原理计算和有效模型分析研究了拓扑非平凡MXenes Mo2HfC2O2和W2HfC2O2的光导率和相关的电子激发过程。基于第一性原理能带结构的数值计算揭示了光电导率谱中作为光子能量函数的几个特征。在表观特征方面，还提出了对光子偏振角的强烈依赖。本文还根据晶体对称性建立了一个有效的模型，并应用该模型揭示了晶体对称性特征的微观起源。然后，证明了一些特征与导电带和价带之间的宇称反转密切相关，这是拓扑非平凡绝缘体电子结构的关键特征。2025年由美国物理学会出版

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来源期刊

Physical Review B 物理-物理：凝聚态物理

CiteScore

6.70

自引率

32.40%

发文量

审稿时长

3.0 months

期刊介绍： Physical Review B (PRB) is the world’s largest dedicated physics journal, publishing approximately 100 new, high-quality papers each week. The most highly cited journal in condensed matter physics, PRB provides outstanding depth and breadth of coverage, combined with unrivaled context and background for ongoing research by scientists worldwide. PRB covers the full range of condensed matter, materials physics, and related subfields, including: -Structure and phase transitions -Ferroelectrics and multiferroics -Disordered systems and alloys -Magnetism -Superconductivity -Electronic structure, photonics, and metamaterials -Semiconductors and mesoscopic systems -Surfaces, nanoscience, and two-dimensional materials -Topological states of matter