Concepedia

Mechanism for adsorption, dissociation and diffusion of hydrogen in hydrogen permeation barrier of α-Al2O3: A density functional theory study

Guikai Zhang, Xiaolin Wang, Yifu Xiong, Yan Shi, Jiangfeng Song, Deli Luo

International Journal of Hydrogen Energy · 2012 · 99 citations · 32 references

DOI

Concepts

References

32

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

, , +13

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17

The Conservation of Orbital Symmetry

R. B. Woodward, Roald Hoffmann · Angewandte Chemie International Edition in English · 1969 · 4.1K citations

, , +8

Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations

J. A. White, David M. Bird · Physical review. B, Condensed matter · 1994 · 1.2K citations

, , +10