Concepedia

GGA+U study of the electronic and optical properties of hexagonal BN phase ZnO under pressure

Qing-Bo Wang, Cui Zhou, J. Wu, Tao Lü, Kaihua He

Computational Materials Science · 2015 · 28 citations · 28 references

DOI

Concepts

References

28

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

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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

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

, , +11

General methods for geometry and wave function optimization

Thomas Fischer, Jan Almløf · The Journal of Physical Chemistry · 1992 · 2.6K citations

, , +6

Past achievements and future challenges in the development of optically transparent electrodes

K. Ellmer · Nature Photonics · 2012 · 2K citations

, , +16