Unexpected differences in the surface electronic structure of NiO and CoO observed by STM and explained by first-principles theory

被引：61

作者：

Castell, MR ^{[1
]}

Dudarev, SL ^{[1
]}

Briggs, GAD ^{[1
]}

Sutton, AP ^{[1
]}

机构：

[1] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.59.7342

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Atomically resolved elevated-temperature scanning tunneling microscope (STM) images of (001) cobalt and nickel monoxide surfaces obtained under similar conditions show an order of magnitude difference in the atomic corrugation heights. Surface-electronic structure calculations taking into account the Hubbard U term show that on the CoO (001) surface the lowest unoccupied state has d(xy) character as compared with the predominantly d(3z)(-r)(2)(2) lowest empty state on NiO (001). The difference in the symmetry of unoccupied cl orbitals on CoO (001) and NiO (001) surfaces is responsible for the much lower level of atomic contrast observed in the STM images of cobalt oxide. [S0163-1829(99)04111-9].

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页码：7342 / 7345

页数：4

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