Concepedia

Electronic structures and elastic properties of a family of metal-free perovskites

Kai Li, Liyuan Dong, Haoxiang Xu, Yan Qin, Zhigang Li, Muhammad Azeem, Wei Li, Xian‐He Bu

Materials Chemistry Frontiers · 2019 · 60 citations · 36 references

DOIFull text

Open access

Concepts

Abstract

The fundamental electronic structures and elastic properties of a family of metal-free perovskites were systematically investigated using a combined theoretical-experimental approach.

References

36

Special points for Brillouin-zone integrations

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

, , +6

<i>OLEX2</i>: a complete structure solution, refinement and analysis program

Oleg V. Dolomanov, Luc J. Bourhis, Richard J. Gildea et al. · Journal of Applied Crystallography · 2009 · 31.6K citations

, , +16

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

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals

S.F. Pugh · The London Edinburgh and Dublin Philosophical Magazine and Journal of Science · 1954 · 8.4K citations

, , +15

Relaxation of Crystals with the Quasi-Newton Method

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

, , +10