Electronic structure of reduced titanium dioxide

被引：133

作者：

Paxton, AT ^{[1
]}

Thien-Nga, L ^{[1
]}

机构：

[1] Queens Univ Belfast, Dept Pure & Appl Phys, Atomist Simulat Grp, Belfast BT7 1NN, Antrim, North Ireland

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.57.1579

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use the local spin-density approximation in density-functional theory to study the electronic structure of TiO2 and its (110) stoichiometric surface, as well as Ti2O3 and the reduced (110) surface, which are examples of reduced TiO2, in order to address the question of how donated electrons are distributed among the previously unoccupied Ti 3d states. We conclude that, whereas a spilt-off band in Ti2O3 probably leads to Mott-Hubbard insulating behavior, a picture of itinerant electrons in approximately one-electron states with Stoner exchange splitting is an appropriate description in the case of the reduced surface. Our calculations will be useful in interpreting photoemission experiments as well as measurements of core-level shifts at surfaces.

引用

页码：1579 / 1584

页数：6

共 23 条

[1] ELECTRONIC-STRUCTURE OF TRANSITION-METAL COMPOUNDS - GROUND-STATE PROPERTIES OF THE 3D-MONOXIDES IN THE ATOMIC SPHERE APPROXIMATION [J].