Concepedia

Defect chemistry of Ti and Fe impurities and aggregates in Al<sub>2</sub>O<sub>3</sub>

Jessica K. Bristow, Davide Tiana, Stephen C. Parker, Aron Walsh

Journal of Materials Chemistry A · 2014 · 35 citations · 61 references

DOIFull text

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Concepts

Abstract

We report the role of defects and doping on the colour and optical properties of aluminium oxide from computer simulations.

References

61

Generalized Gradient Approximation Made Simple

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

, , +16

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

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<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma, Fujio Izumi · Journal of Applied Crystallography · 2011 · 25.2K citations

, , +10

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1994 · 22.7K citations

, , +17