The first-principles method are employed to explore the structural, optoelectronic, mechanical, dynamic, and thermodynamic properties of cubic BaXCl3 (X = Fe, Co, Ni) for the first time. The calculated elastic constants and formation energies demonstrate that all BaXCl3 compounds own mechanical and thermodynamic stability, and the tolerance factors confirm their structural stability. The Poisson's ratios indicate that these compounds exhibit metallic bonding characteristics. The analysis of electronic properties indicates that BaFeCl3 and BaNiCl3 exhibit half-metallic behavior, while BaCoCl3 exhibits semiconducting behavior. Furthermore, these compounds are fully spin-polarized, achieving a polarization rate of 100 %, which highlights their significant potential for applications in spintronic devices. The optical properties reveal that BaFeCl3 and BaNiCl3 are high refractive index materials with static refractive index values of 6.04 and 3.14, respectively. Notably, BaXCl3 exhibit high transmittance in the visible light region and superior absorption capabilities in the deep ultraviolet region, while BaCoCl3 exhibits a reflectivity lower than 10 % in low energy (<5.0 eV). The absence of imaginary frequencies in the phonon dispersions confirms the dynamic stability of BaXCl3. Additionally, the heat capacities at constant volume of BaXCl3 approach the Dulong-Petit limit at high temperatures, according to the analysis based on the quasi-harmonic Debye model.
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