Comparison of electronic structure of Y₂Ti₂O₇ and La₂Ti₂O₇ oxides

A₂B₂O₇ in an important class of inorganic material and their geometrical structure is controlled by ionic radius ratio rA/rB. Various A₂B₂O₇ oxides has been explored for different technological applications due to their excellent chemical and thermal stability, exciting magnetic behaviour, good catalytic efficiency, high ionic conductivity, etc. The electronic structure of A₂B₂O₇ is likewise significantly influenced by nature of cations (A and B) and geometrical structure. In the present work, it is aimed to compare the electronic structure of Y₂Ti₂O₇ and La₂Ti₂O₇. Whereas Y₂Ti₂O₇ prefers cubic pyrochlore structure (space group Fd3m), La₂Ti₂O₇ have low symmetry monoclinic structure (space group P21/c). All the calculations were carried out using spin-polarized DFT with a plane-wave basis set implemented in the Vienna Ab-initio Simulation Package (VASP)