First‐principles investigations of the Dion‐Jacobson PLS CsLaNb2O7: An outstanding multifunctional material for green technology

Abstract This investigation emphasizes the study of the structural, mechanical, thermophysical, thermodynamical, and optoelectronic properties of a Dion‐Jacobson Perovskite‐like Layered Structured (PLS) CsLaNb 2 O 7 using the first‐principles. The former experimental investigation accepts the estimated lattice parameters and unit cell volume at the ground state. The material is mechanically stable, ductile, and anisotropic in nature. The phonon dispersion characteristics, phonon density of states, zero‐point energy and temperature‐dependent‐ enthalpy, entropy, and Debye temperature have been studied for the first time. The band gap is found to be direct. Different orbital contributions in electronic bonding have been visualized in the PDOS diagram. Optical anisotropic properties have also been investigated along the [100] and [001] polarizing directions. This material shows promising properties in the fabrication of multifunctional materials.