Study of structural, elastic, electronic, and vibrational properties of MRhO (M = Cd and Zn) spinels: DFT-based calculations.

Solar-assisted water splitting using photoelectrochemical cells (PECs) is one of the promising ways for the production of hydrogen to store renewable energy. Semiconducting materials are used as a key factor which controls the overall energy conversion efficiency in PECs. However, finding new semiconductors with appropriate properties (stability, efficient charge separation and transport, abundant and visible light absorption) is still a challenge for developing new materials for solar water splitting.

First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMgO oxide spinels: cubic and tetragonal phases.

In the present study ab initio methology under density functional theory with generalized gradient approximation is used to study the structural, elastic, and vibrational properties of TiMgO with cubic and tetragonal phases with space groups (Fd[Formula: see text]m) and P4_122, respectively. The present study shows that the studied compound TiMgO is mechanically stable in both phases. Both phases have ductile nature and strong anisotropic properties, and it is also observed that the tetragonal phase has more anisotropic properties compared to the cubic phase.