Concepedia

Relation between reactivity and electronic structure for α′L-, β- and γ-dicalcium silicate: A first-principles study

Qianqian Wang, Feng Li, Xiaodong Shen, Wujun Shi, Xuerun Li, Yanhua Guo, Shi‐Jie Xiong, Qing Zhu

Cement and Concrete Research · 2014 · 89 citations · 31 references

DOI

Concepts

References

31

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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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

, , +6

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

, , +13

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

Density-functional theory of atoms and molecules

James D. Patterson · Annals of Nuclear Energy · 1989 · 12.6K citations

, , +12