Concepedia

Prediction of the site ordering behaviours of elements in C15 NbCr2-based intermetallics by combining thermodynamic model with ab-initio calculation

Bo Wu, Hailong Liu, Chaoran Huang, Min Wang, Li Su, Chunfeng Zhao, Zeyou Zhou, Yuanpeng Xiong, Yufeng Wu, Yanqun Shao,

Intermetallics · 2013 · 19 citations · 23 references

DOI

Concepts

References

23

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

Projector augmented-wave method

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

, , +17

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