Concepedia

Structural, electronic, optical and lattice dynamic properties of the different WO3 phases: First-principle calculation

Huanhuan Yang, Honggang Sun, Qiutong Li, Pan Li, Kaikai Song, Bo Song, Li Wang

Vacuum · 2019 · 73 citations · 50 references

DOI

Concepts

References

50

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

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Toward reliable density functional methods without adjustable parameters: The PBE0 model

Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.9K citations

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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

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Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database

I. D. Brown, D. Altermatt · Acta Crystallographica Section B Structural Science · 1985 · 9.4K citations

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