Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)

被引：107

作者：

Richter, Norina A. ^{[1
]}

Sicolo, Sabrina ^{[2
]}

Levchenko, Sergey V. ^{[1
]}

Sauer, Joachim ^{[2
]}

Scheffler, Matthias ^{[1
]}

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 111卷 / 04期

关键词：

MOLECULAR CALCULATIONS; TOTAL ENERGIES; BASIS-SETS; SYSTEMS; CRYSTALS; CENTERS; MODEL; MGO;

D O I：

10.1103/PhysRevLett.111.045502

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the effects of doping on the formation energy and concentration of oxygen vacancies at a metal-oxide surface, using MgO(100) as an example. Our approach employs density-functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and the functional is chosen according to a condition on density-functional theory ionization energies. The approach is further validated by coupled-cluster calculations, including single, double, and perturbative triple substitutions, for embedded clusters. We demonstrate that the concentration of oxygen vacancies at a doped oxide surface is largely determined by the formation of a macroscopically extended space-charge region.

引用

页数：5