Concepedia

Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs

Yefei Li, Yimin Gao, Bing Xiao, Ting Min, Zijian Fan, Shengqiang Ma, Dawei Yi

Computational Materials Science · 2010 · 66 citations · 49 references

DOI

Concepts

References

49

Special points for Brillouin-zone integrations

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

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First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

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Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P. Perdew, Kieron Burke, Yue Wang · Physical review. B, Condensed matter · 1996 · 6.8K citations

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A simplified method for calculating the debye temperature from elastic constants

Orson L. Anderson · Journal of Physics and Chemistry of Solids · 1963 · 3.6K citations

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Relaxation of Crystals with the Quasi-Newton Method

Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations

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