Concepedia

The density functional theory studies on the promoting effect of the Cu-modified Fe 3 O 4 catalysts

Pengyan Xue, Zhaoming Fu, Zongxian Yang

Physics Letters A · 2014 · 19 citations · 37 references

DOI

Concepts

References

37

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

Special points for Brillouin-zone integrations

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

, , +6

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

, , +17

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10.4K citations

, , +6