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<p>Utilizing rigorous first-principles calculations, an extensive investigation was conducted into the structural, electronic, mechanical, and optical properties of RbGaBr<sub>3</sub> metallic perovskite under hydrostatic pressures. RbGaBr<sub>3</sub> demonstrated stability in dynamic and thermodynamic contexts across the investigated range of pressures. This stability was accompanied by the maintenance of a metallic character, as evidenced by a finite number of states at the Fermi level. The mechanical stability persisted to an approximate 30&#xa0;GPa pressure. Beyond this point, the C<sub>44</sub> elastic constant indicated an instance of instability. The bulk, shear, and Young’s moduli exhibited an increase with pressure, indicative of enhanced rigidity, while moderate elastic anisotropy suggested a direction-dependent mechanical response. Optical analyses revealed low-energy absorption dominated by free carriers and higher-energy features from Br-p to Ga-s/p transitions. The present findings underscore RbGaBr<sub>3</sub> as a robust metallic perovskite, characterized by pressure-sensitive optical and electronic properties. The material’s potential for integration into plasmonic devices, photonic coatings, and advanced optoelectronic applications is significant.</p>

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Investigation of Structural, Electronic, Elastic, and Optical Properties of RbGaBr3 Perovskite via First-Principles Methods

  • 期刊论文

  • 发表日期：

    2026年5月29日

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  • Gülcin Corbacı,
  • Yasemin O. Ciftci

摘要

Utilizing rigorous first-principles calculations, an extensive investigation was conducted into the structural, electronic, mechanical, and optical properties of RbGaBr3 metallic perovskite under hydrostatic pressures. RbGaBr3 demonstrated stability in dynamic and thermodynamic contexts across the investigated range of pressures. This stability was accompanied by the maintenance of a metallic character, as evidenced by a finite number of states at the Fermi level. The mechanical stability persisted to an approximate 30 GPa pressure. Beyond this point, the C44 elastic constant indicated an instance of instability. The bulk, shear, and Young’s moduli exhibited an increase with pressure, indicative of enhanced rigidity, while moderate elastic anisotropy suggested a direction-dependent mechanical response. Optical analyses revealed low-energy absorption dominated by free carriers and higher-energy features from Br-p to Ga-s/p transitions. The present findings underscore RbGaBr3 as a robust metallic perovskite, characterized by pressure-sensitive optical and electronic properties. The material’s potential for integration into plasmonic devices, photonic coatings, and advanced optoelectronic applications is significant.