Concepedia

Metallic two-dimensional C3N allotropes with electron and ion channels for high-performance Li-ion battery anode materials

Gencai Guo, Ru‐Zhi Wang, Siwei Luo, Bangming Ming, Changhao Wang, Ming Zhang, Yue‐Fei Zhang, Hui Yan

Applied Surface Science · 2020 · 35 citations · 57 references

DOI

Concepts

References

57

Generalized Gradient Approximation Made Simple

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

, , +16

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

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

First principles phonon calculations in materials science

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

, , +14

Improved grid‐based algorithm for Bader charge allocation

Edward Sanville, S.D. Kenny, Roger Smith et al. · Journal of Computational Chemistry · 2007 · 4.2K citations · Full text

, , +13