Pressure modulation in perovskite oxides enables precise tuning of the physical attributes of the material. This controllability allows optimization of conductivity and bandgap. Such adaptability enhances their potential in energy storage, optoelectronics, and multifunctional device technologies. This manuscript reports the tuning of the physical attributes of LuGaO3 using the Wien2K code. The pressure range is selected from 0 GPa to 32 GPa with an increment of 8 GPa in each iteration. The FP-LAPW and mBJ approximation is utilized to analyze the accurate electronic structures. At ambient pressure, the structure of the studied oxide remains thermodynamically and structurally stable. The elastic attributes of LuGaO3 report a significant reduction in the compressional forces as pressure is increased. LuGaO3 remains ductile as pressure is increased till 32 GPa. The studied oxide reports a transition of the mechanical attributes from anisotropic nature to isotropic as the pressure is increased. The electronic properties of LuGaO3 report a decline in the electronic bandgap from 5.02 eV to 2.69 eV as pressure is varied from 0 GPa to 32 GPa, which is also evident from TDOS and PDOS plots. Furthermore, this bandgap reduction leads to the shifting of optical properties from the higher energy region (UV) towards the visible region. This redshift enhances the ability of LuGaO3 to absorb and interact with visible light, potentially improving its performance in light-harvesting and optoelectronic devices, making it a promising candidate for photovoltaics, photo-catalysis, visible-light photo-detectors, light-emitting diodes, and optical sensors.
Murtaza et al. (Fri,) studied this question.