Spin and orbital polarizations around oxygen vacancies on the (001) surfaces of SrTiO3

被引：17

作者：

Fang, Z

Terakura, K

机构：

[1] Angstrom Technol Partnership, JRCAT, Tsukuba, Ibaraki 3050046, Japan

[2] Natl Inst Adv Interdisciplinary Res, JRCAT, Tsukuba, Ibaraki 3058562, Japan

[3] Tsukuba Adv Comp Ctr, Tsukuba, Ibaraki 3058561, Japan

来源：

SURFACE SCIENCE | 2000年 / 470卷 / 1-2期

关键词：

density functional calculations; oxygen; surface structure; morphology; roughness; and topography; scanning tunneling microscopy;

D O I：

10.1016/S0039-6028(00)00914-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The (0 0 1) surfaces of SrTiO3 with oxygen vacancy were studied with the first-principles calculations based on the generalized gradient approximation supplemented by the LDA + U method. Strong local spin and orbital polarization of the Ti 3d electrons induced by oxygen vacancy are found. For SrO-terminated case, the occupied Ti 3d orbital has strong 3z(2)-gamma (2) character, while for TiO2-terminated case, one of the t(2g) orbitals perpendicular to the surface is occupied on each of the two neighboring Ti atoms. By allowing the spin polarization, the calculated electronic structures of TiO2-terminated surface can well explain the scanning tunneling microscopy and spectroscopy data. (C) 2000 Elsevier Science B.V. Ail rights reserved.

引用

页码：L75 / L80

页数：6

共 22 条

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