Exploring pressure induced innovations in the essential physical properties of niobium based perovskite oxides: A first principles analysis

초록

Perovskite oxides particularly ZNbO3 (Z = Na, K), are promising candidates due to their tunable optoelectronic properties. Analysis of the electronic band structure reveals that both compounds exhibit indirect bandgaps, which expand from 1.284 eV to 1.830 eV for NaNbO3 and from 1.489 eV to 1.814 eV for KNbO3 as pressure rises from 0 to 50 GPa. Optical properties reveal notable absorption in the UV region, improved reflectivity peaks, and robust optical conductivity. Powder XRD patterns manifest peak shifts towards higher angles with rising pressure, showing the lattice compression and improved crystalline quality, notably in KNbO3. According to Pugh's and Poisson's ratio investigations, the materials exhibit anisotropic behavior and predominantly ductile characteristics. Thermodynamic properties of ZNbO3 (Z = Na, K) are also evaluated to check these materials dynamical stability and appropriateness in thermal applications. As a result, the ZNbO3 (Z = Na, K) perovskites exhibit suitability broadly tunable phosphor materials for energy-efficient white LED devices.

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