Electronic structure of microporous titanosilicate ETS-10
Data(s) |
1997
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Resumo |
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 slates 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. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Xu YN; Ching WY; Gu ZQ .Electronic structure of microporous titanosilicate ETS-10 ,FERROELECTRICS,1997,194(0):219-226 |
Palavras-Chave | #半导体材料 #electronic structure #titanosilicates |
Tipo |
期刊论文 |