Concepedia

Diffusion and coalescence of vacancies and interstitials in graphite: A first-principles study

Hongyu Zhang, Mingwen Zhao, Xinmei Yang, Huihao Xia, Xiangdong Liu, Yueyuan Xia

Diamond and Related Materials · 2010 · 72 citations · 36 references

DOI

Concepts

References

36

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

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An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

, , +15

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 9.4K citations

, , +17

First-principles calculations for defects and impurities: Applications to III-nitrides

Chris G. Van de Walle, Jörg Neugebauer · Journal of Applied Physics · 2004 · 3.2K citations

, , +17