The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application

In this study, the structural, electronic, elastic, phonon vibration, thermodynamic features, and optical properties of orthorhombic phase (space group Pnma) C mathvariant="normal">a mathvariant="normal">H mathvariant="normal">f mathvariant="normal">S 3 were examined by first-principles calculations utilizing plane wave ultrasoft pseudopotentials in generalized gradient approximations (GGAs) with Hubbard on-site correction (DFT + U). To improve value band gap, exchange correlation potential is also approximated (GGA The equilibrium state such as lattice parameters, unit cell volume, bulk modulus, its derivative calculated are good agreement existing data. mechanical shear Young’s elastic anisotropy determined from obtained constants. ratio modulus to confirms that id="M2"> a ductile material. addition, longitudinal sound velocity, transverse Debye temperature for id="M3"> have been computed. absence negative frequencies dispersion curve density states confirm id="M4"> dynamically stable. parameters free energy, entropy, heat capacity variations temperature. Finally, absorption coefficient, dielectric constant, energy loss function, reflectivity, refractive index discussed detail spectral range 0–1.6 Ry (21.77 eV). polarizations along (100), (010), (001) directions significantly show different responses.