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<p>A comprehensive first-principles investigation is carried out to examine the electronic, optical, lattice dynamical, and thermodynamic properties of the CsLi<sub>2</sub>Bi compound. Electronic-structure calculations reveal semimetallic character with band inversion near the Fermi level, arising predominantly from Bi-6p states, indicating the presence of nontrivial electronic features. The optical response exhibits metallic behaviour at low photon energies. At the same time, distinct interband transitions in the 2–3&#xa0;eV range are associated with Bi-p–derived states, as reflected in the dielectric function, absorption spectrum, optical conductivity, and reflectivity. Phonon dispersion analysis confirms the dynamical stability of CsLi<sub>2</sub>Bi, with acoustic and optical modes extending up to 8&#xa0;THz and corresponding Raman-active vibrations. The Debye temperature increases monotonically with temperature, reaching approximately 1400&#xa0;K at 1000&#xa0;K, suggesting strong lattice stiffness. Thermodynamic calculations indicate a free-energy minimum around 200&#xa0;K and a high-temperature heat capacity approaching ~ 85&#xa0;J/mol·K due to multi-atomic contributions. These results provide a consistent physical understanding of the fundamental properties of CsLi<sub>2</sub>Bi and establish a reliable basis for its consideration as a candidate material for further studies of electronic and lattice-driven quantum phenomena.</p>

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Band inversion and Dirac node features in CsLi2Bi: a first-principles study of electronic, optical, and thermodynamic properties

  • 期刊论文

  • 发表日期：

    2026年4月7日

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  • Akshay Parmar,
  • Mitesh B. Solanki,
  • Nisha Mahepal,
  • Trilok Akhani

摘要

A comprehensive first-principles investigation is carried out to examine the electronic, optical, lattice dynamical, and thermodynamic properties of the CsLi2Bi compound. Electronic-structure calculations reveal semimetallic character with band inversion near the Fermi level, arising predominantly from Bi-6p states, indicating the presence of nontrivial electronic features. The optical response exhibits metallic behaviour at low photon energies. At the same time, distinct interband transitions in the 2–3 eV range are associated with Bi-p–derived states, as reflected in the dielectric function, absorption spectrum, optical conductivity, and reflectivity. Phonon dispersion analysis confirms the dynamical stability of CsLi2Bi, with acoustic and optical modes extending up to 8 THz and corresponding Raman-active vibrations. The Debye temperature increases monotonically with temperature, reaching approximately 1400 K at 1000 K, suggesting strong lattice stiffness. Thermodynamic calculations indicate a free-energy minimum around 200 K and a high-temperature heat capacity approaching ~ 85 J/mol·K due to multi-atomic contributions. These results provide a consistent physical understanding of the fundamental properties of CsLi2Bi and establish a reliable basis for its consideration as a candidate material for further studies of electronic and lattice-driven quantum phenomena.