Electronic Structure and Elastic Properties of Polymorphic Phases of Lithium Oxothallate (LiTlO2)

Electronic structure of lithium oxothallate (LiTlO2) in two synthesized (D₂ₕ¹², D₄ₕ¹⁹) and two hypothetical (D2d¹², C2ν¹⁰) phases is studied using the density functional theory method. Band structures, total and partial densities of states, and deformation electron density maps are calculated for all modifications. It is established that all lithium oxothallate phases are hard and stable. All atomic coordinates and positions of Li atoms in the crystal are determined using geometry optimization. The band gap value (Eg < 1 eV) indicates that all lithium oxothallates are narrow-gap semiconductors.