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<p>This study presents an integrated experimental and theoretical analysis of the Dirac semimetal Cd<sub>3</sub>As<sub>2</sub>, combining bulk crystal growth through chemical vapor transport (CVT) and congruent melt methods with single-crystal structural and spectroscopic characterization. In parallel, first-principles calculations based on density functional theory (DFT) and time-dependent DFT (TDDFT), incorporating spin-orbit coupling (SOC), are employed to complement the experimental findings. The computed electronic band structures confirm the inversion of Cd 5s and As 4p orbitals, revealing the formation of Dirac nodes upon including SOC. Orbital-resolved density of states (DOS) offers insight into the atomic orbital contributions near the Fermi level, enhancing the understanding of the low-energy electronic structure of Cd<sub>3</sub>As<sub>2</sub>. Additionally, the computed optical properties, including the frequency-dependent dielectric constants (real <i>ε</i>₁ and imaginary <i>ε</i>₂ parts), refractive index (<i>n</i>), extinction coefficient (<i>k</i>), and reflectivity (<i>R</i>) derived from the susceptibility tensor χ<sub>ij</sub>(ω) using turbo-TDDFT, show qualitative agreement with experimental and theoretical benchmarks.</p>

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Integrated Spectroscopic and First-Principles Study of Dirac Semimetal Cd3As2

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • Sardar A. Shah,
  • Khalil A. Ziq,
  • Ahmed M. El-Zohry,
  • Anas Y. Al-Reyahi,
  • Said M. Al Azar,
  • Abdulaziz Aljalal,
  • Saber S. Essaoud,
  • Watheq Al-Basheer

摘要

This study presents an integrated experimental and theoretical analysis of the Dirac semimetal Cd3As2, combining bulk crystal growth through chemical vapor transport (CVT) and congruent melt methods with single-crystal structural and spectroscopic characterization. In parallel, first-principles calculations based on density functional theory (DFT) and time-dependent DFT (TDDFT), incorporating spin-orbit coupling (SOC), are employed to complement the experimental findings. The computed electronic band structures confirm the inversion of Cd 5s and As 4p orbitals, revealing the formation of Dirac nodes upon including SOC. Orbital-resolved density of states (DOS) offers insight into the atomic orbital contributions near the Fermi level, enhancing the understanding of the low-energy electronic structure of Cd3As2. Additionally, the computed optical properties, including the frequency-dependent dielectric constants (real ε₁ and imaginary ε₂ parts), refractive index (n), extinction coefficient (k), and reflectivity (R) derived from the susceptibility tensor χij(ω) using turbo-TDDFT, show qualitative agreement with experimental and theoretical benchmarks.