Concepedia

Flaw-size-dependent mechanical interlayer coupling and edge-reconstruction embrittlement in van der Waals materials

Zhigong Song, Boyu Zhang, Yingchao Yang, Guanhui Gao, Dai‐Ming Tang, Qiyi Fang, Youtian Zhang, Bongki Shin, Doug Steinbach, Qing Ai,

Nature Materials · 2025 · 24 citations · 40 references

DOI

Concepts

References

40

Generalized Gradient Approximation Made Simple

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

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson · The Journal of Chemical Physics · 2000 · 21.2K citations

, , +17