Abstract
The structural, electronic, optical and thermodynamic properties of KAg2SbS4 compound have been investigated. The calculations have been performed using the full-potential linearized augmented plane wave plus local orbitals method. The exchange-correlation potential has been treated using the generalized gradient approximation (GGA) as parameterized by both Perdew-Burke-Ernzerhof (PBE) and Engel-Vosko (EV). The optimized lattice parameters are found to be in good accord with experiment. Features such as bulk modulus and its pressure derivative, electronic band structure and density of states are reported. The energy band-gaps computed within the EV-GGA are found to be in better accord with experiment than those obtained using the PBE-GGA. Moreover, the optical properties of the material in question are also examined and discussed. Based on the quasi-harmonic Debye model, the thermodynamic properties of the material in question have been predicted taking into account of the lattice vibrations. The variations of the volume unit cell, bulk modulus, heat capacity and Debye temperature as a function of pressure and temperature are computed. Our findings show that external effects such as temperature and pressure are highly effective in tuning some of the macroscopic properties of the compound under load.
Published Version
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