Electronic structure of microporous titanosilicate ETS-10

Abstract

The electronic structure of a microporous titanosilicate framework, ETS-10 is calculated by means of a first-principles self-consistent method. It is shown that without the inclusion of the alkali atoms whose positions in the framework are unknown, ETS-10 is an electron deficient system with 32 electrons per unit cell missing at the top of an otherwise semiconductor-like band structure. The calculated density of states are resolved into partial components. It is shown that the states of the missing electrons primarily originate from the Ti—O bond. The local density of states of the Ti-3d orbitals in the ETS-10 framework is quite different from the perovskite BaTiO₃. The possibilities of ETS-10 crystal being ferroelectric or having other interesting properties are discussed.

Key Words:

• Electronic structure
• titanosilicates