Effects of Li impurities on MgO(001)

被引：21

作者：

Yang, ZX ^{[1
]}

Liu, G ^{[1
]}

Wu, RQ ^{[1
]}

机构：

[1] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.65.235432

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic properties of Li-doped MgO(001) surfaces with and without O vacancies are investigated using density-functional theory within the full-potential linearized-augmented plane-wave approach. The calculated formation energy of an O vacancy on the Li-doped MgO(001) surface is drastically reduced to 6.55 eV from that on the MgO(001) clean surface (9.5 eV). This explains the experimental observation that Li impurity promotes the production of O vacancies. The Li-doped O-deficient MgO(001) surface is rich in gap states around the Fermi level, which should strongly enhance its chemical activity.

引用

页码：2354321 / 2354326

页数：6

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