Concepedia

Insight into the mechanical, electronic, kinetic, thermodynamic, and hydrogen storage properties of XFeH3 (X=Ca, Sr, Ba) perovskites for hydrogen storage applications: First-principle calculations

Ruijie Song, Nanlin Xu, Yan Chen, Shanjun Chen, Jingyi Zhang, Wei Dai, Weibin Zhang

Chinese Journal of Physics · 2023 · 113 citations · 39 references

DOI

Concepts

References

39

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

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals

S.F. Pugh · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · 1954 · 8.4K citations

, , +15

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter · 2009 · 7.5K citations

, , +12