Structural, electronic, mechanical, thermodynamic and optical properties of RaHfO3 crystal scrutinized by density functional theory

Munshi, Md. Rajib and Masud, Md Al and Chakraborty, Mita and Hossain, Hossain and Kauser, Nakib Al and Islam, Rakibul and Shaikh, Rubel (2025) Structural, electronic, mechanical, thermodynamic and optical properties of RaHfO3 crystal scrutinized by density functional theory. World Journal of Advanced Research and Reviews, 25 (2). pp. 2140-2149. ISSN 2581-9615

In this present study, electronic, mechanical, thermodynamic and optical properties of RaHfO₃ crystal were investigated by Generalized Gradient Approximation (GGA) based on PBE, RPBE, and PBEsol and hybrid B3LYP methods. The calculated bandgap energies (Eg​) of RaHfO₃ were found to be 2.247 eV, 2.178 eV, 2.095 eV, and 3.520 eV, as determined using the PBE, RPBE, PBEsol, and B3LYP approaches, respectively. The atomic orbital properties of Ra, Hf, and O in RaHfO3 were analyzed through total and partial density of states (DOS) analysis. Mulliken population charge analysis provided insights into the bonding characteristics of the RaHfO3 crystal. Mechanical stability was verified using the Born stability criterion, and Poisson’s ratio and Pugh’s ratio were evaluated to assess ductile strength and elastic anisotropy. To find out the material's thermodynamic stability and state behavior, thermophysical factors were seized at. The RaHfO3 crystal demonstrates both mechanical and thermal stability, along with ductile behavior and elastic anisotropy. Its optical properties were thoroughly evaluated focusing on energy and wavelength, both approaches confirmed that RaHfO3 exhibits remarkable absorption in the visible and ultraviolet regions. These outstanding properties suggest that RaHfO3 could be a promising candidate for photocatalytic applications, demonstrating efficient responsiveness to visible light.