Ab initio charge analysis of pure and hydrogenated perovskites

被引：15

作者：

Bork, N. ^{[1
]}

Bonanos, N. ^{[1
]}

Rossmeisl, J. ^{[2
]}

Vegge, T. ^{[3
]}

机构：

[1] Tech Univ Denmark, Riso Natl Lab Sustainable Energy, Fuel Cells & Solid State Chem Div, DK-4000 Roskilde, Denmark

[2] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[3] Tech Univ Denmark, Riso Natl Lab Sustainable Energy, Mat Res Div, DK-4000 Roskilde, Denmark

来源：

JOURNAL OF APPLIED PHYSICS | 2011年 / 109卷 / 03期

关键词：

PROTON; OXIDE; SIMULATIONS; CONDUCTORS; STABILITY; ALGORITHM; TRANSPORT; POINTS; SRTIO3;

D O I：

10.1063/1.3536484

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We present a density functional theory based Bader analysis of the charge distribution in pure and hydrogenated SrTiO3. We find that the hydrogen defect carries a +0.56e charge and the OH defect carries a +0.50e charge compared to the host oxygen. Calculations on BaNbO3, CaTiO3, and SrZrO3 support these findings. The distribution of the remaining electronic density decays exponentially with distance to the hydrogen defect. Diffusional paths are calculated wherein the hydrogenic species retain a charge between +0.57 and +0.54e showing that hydrogen permeation should not be viewed as consisting of virtually independent protonic and electronic transport processes. (C) 2011 American Institute of Physics. [doi:10.1063/1.3536484]

引用

页数：4

共 52 条

[11] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].