Pressure induced tunable physical properties of cubic KHgF3 fluoro-perovskite: A first principle study

• Published in: Inorganic chemistry communications 2024-12, Vol.170, p.113424, Article 113424
• Main Authors: Datta, Apon Kumar, Hossain, M. Khalid, Haque, S.M. Anowarul, Sakib, Abu Jafor, Mia, Nasim, Kaur, Mandeep, Sharma, Rohit, Farhat, Lamia Ben, Alsharari, Abdulrhman M., Badi, Nacer, Mishra, V.K.
• Format: Article
• Language: English
• Subjects: Density functional theory; Hydrostatic pressure; KHgF3 fluoro-perovskites; Physical properties
• ISSN: 1387-7003
• DOI: 10.1016/j.inoche.2024.113424

[Display omitted] •Structural, electronic, optical, mechanical, and thermodynamic properties of KHgF3 were investigated through DFT analysis.•Pressure-induced KHgF3 compound shows a slight decrease in lattice parameters and cell volume.•Hydrostatic pressure reduces the bandgap energy of KHgF3 from 0.581 eV (indirect) to 0.47 eV (indirect), suggests changes in optical properties.•Higher hydrostatic pressure leads to absorption of light at slightly lower photon energies compared to ambient pressure conditions.•Calculations confirm the mechanical stability of KHgF3 compound upto 10 GPa pressure where hardness decreases with higher pressure. The structural, electronic, optical, mechanical, and thermodynamic properties of KHgF3 perovskite under various hydrostatic pressures are examined in this study in the frameworkof Density Functional Theory (DFT) with the Generalized Gradient Approximation (GGA) Perdew-Burke-Ernzerhof (PBE) exchange–correlation function. Tunable physical properties have been observed in KHgF3 as pressure is incrementally applied. The investigated compound displays mechanical instability beyond the pressure range of 0 to –10 GPa, as confirmed by the elastic constant analysis. Under ambient pressure, the lattice constants of KHgF3 closely align with theoretically calculated values, affirming the accuracy of this investigation. In addition, the bandgap of KHgF3 narrows with increasing pressure, facilitating easier electron transition from the valence band to the conduction band. The study reveals that when subjected to different hydrostatic pressures, fluctuations are observed in the peaks of the conductivity spectrum, loss spectrum, and absorption spectrum, particularly shifting towards higher photon energies, as analyzed through the optical properties. Moreover, KHgF3 exhibits ductile behavior at 0 GPa pressure, and this ductility rises with pressure. Thermodynamic analysis reveals a decrease in Debye temperature with increasing pressure, while the melting temperature rises correspondingly. The findings of this investigation also imply that KHgF3 can be a good candidate for optoelectronic device application under different hydrostatic pressures.