Pressure‐Induced Semiconductor‐to‐Metallic Transition of Monoclinic KCa2Nb3O10 Layered Perovskite: A Theoretical DFT Insight

Abstract

AbstractThe structural, electronic, optical, and semiconducting properties of monoclinic KCa2Nb3O10 layered perovskite at pressures ranging from 0 to 400 GPa are investigated using a first‐principles method based on density functional theory (DFT). The calculated lattice parameters and other properties are compared with available experimental values, and good agreement with them is found. The investigation of the electronic properties demonstrates that the compound's direct bandgap nature at the Z‐point appears for all pressure and the compound becomes metallic at 400 GPa. The most influential contribution to the total and partial density of states comes from Nb‐4d and O‐2p states at the Fermi level under applied pressure. The study of optical functions displays that, at 400 GPa pressure, the material is particularly reflective, with the maximum absorption in the infrared band. The outcomes of this study suggest that pressure has a significant effect on the structural, electronic, and optical properties of KCa2Nb3O10 perovskite that may be promising for optoelectronic applications.