FIRST-PRINCIPLES STUDY ON ELECTRONIC-STRUCTURE OF THE (001) SURFACE OF SRTIO3

被引：99

作者：

KIMURA, S ^{[1
]}

YAMAUCHI, J ^{[1
]}

TSUKADA, M ^{[1
]}

WATANABE, S ^{[1
]}

机构：

[1] RES DEV CORP JAPAN,ERATO,AONO ATOMCRAFT PROJECT,ITABASHI KU,TOKYO 173,JAPAN

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.51.11049

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic structures of SrTiO3 (001) surfaces are calculated by the use of self-consistent pseudopotential method with plane-wave basis. The effect of surface defects, which are introduced by removing a surface oxygen in a 1×1 or a 2 × 2 cell, are studied in detail. Levels induced by the defect appear in the bulk band-gap region. The wave funciton of the defect level is localized around surface Ti ion, forming the Ti(3d)-O vacancy complex. © 1995 The American Physical Society.

引用

页码：11049 / 11054

页数：6

共 14 条

[1]

Henrich V.E., Rep. Prog. Phys., 48, (1985)

[2]

Henrich V.E., Dresselhaus G., Zeiger H.J., Phys. Rev. B, 17, (1978)

[3]

Cord B., Courths R., Surf. Sci., 162, (1985)

[4]

Matsumoto T., Tanaka H., Kawai T., Kawai S., Surf. Sci., 312, (1993)

[5]

Wolfram T., Hurst R., Morin F.J., Phys. Rev. B, 15, (1977)

[6]

Tsukada M., Satoko C., Adachi H., J. Phys. Soc. Jpn., 48, (1980)

[7]

Vanderbilt D., Phys. Rev. B, 41, (1990)

[8]

Laasonen K., Et al., Phys. Rev. B, 47, (1993)

[9]

Ceperley D.M., Alder B.J., Phys. Rev. Lett., 45, (1980)

[10]

Perdew J.P., Zunger A., Phys. Rev. B, 23, (1981)

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