Concepedia

Atomic dynamics of gas-dependent oxide reducibility

Xiaobo Chen, Jianyu Wang, Shyam Bharatkumar Patel, Shuonan Ye, Yupeng Wu, Zhikang Zhou, Linna Qiao, Yuxi Wang, Nebojša Marinković, Meng Li,

Nature · 2025 · 23 citations · 50 references

DOI

Concepts

References

50

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

Band theory and Mott insulators: Hubbard<i>U</i>instead of Stoner<i>I</i>

Jan Zaanen, O. K. Andersen · Physical review. B, Condensed matter · 1991 · 7.4K citations

, , +16