A DFT study of physical properties of the new Cr2S2BrCl material

Using first-principles calculations, this study comprehensively investigates the structural, magnetic, electronic, optical, and thermodynamic properties of the newly material Cr₂S₂BrCl compound. The crystal structure was optimized, and the exchange-correlation interactions were modeled using the GGA + SOC + U approximation to capture the material's electronic structure accurately. Our magnetic analysis reveals significant spin polarization, with Cr atoms contributing dominantly to the overall magnetic moment, further supported by computed partial and total magnetic moments. The electronic density of states (DOS) and band structure calculations show that Cr₂S₂BrCl possesses a spin-dependent band gap. The optical properties, including the dielectric function and absorption coefficient, were evaluated, demonstrating strong absorption in the visible range, making this compound a candidate for optoelectronic devices. Additionally, thermoelectric properties, including the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, figure of merit, electronic specific heat, and Pauli magnetic susceptibility, were evaluated.