Concepedia

First-principles study on hydrogen storage properties of the new hydride perovskite XAlH3 (X=Na, K)

Nanlin Xu, Ruijie Song, Jingyi Zhang, Yan Chen, Shanjun Chen, Li Song, Zaifu Jiang, Weibin Zhang

International Journal of Hydrogen Energy · 2024 · 108 citations · 41 references

DOI

Concepts

References

41

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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From ultrasoft pseudopotentials to the projector augmented-wave method

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

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First principles phonon calculations in materials science

Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text

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The Elastic Behaviour of a Crystalline Aggregate

R. Hill · Proceedings of the Physical Society Section A · 1952 · 11.2K citations

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<i>Ab‐initio</i>simulations of materials using VASP: Density‐functional theory and beyond

Jürgen Häfner · Journal of Computational Chemistry · 2008 · 4.9K citations

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