Concepedia

An ab-initio study of the rôle of lone pairs in the structure and insulator–metal transition in SnO and PbO

Jean‐Marc Raulot, Gianguido Baldinozzi, Ram Seshadri, Pietro Cortona

Solid State Sciences · 2002 · 64 citations · 27 references

DOI

Concepts

References

27

Separable dual-space Gaussian pseudopotentials

Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter · 1996 · 7.4K citations · Full text

, , +16

Linear methods in band theory

OK Andersen · Physical review. B, Solid state · 1975 · 6.5K citations · Full text

, , +11

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

Richard Dronskowski, Peter E. Bloechl · The Journal of Physical Chemistry · 1993 · 4.5K citations

, , +14

Classification of chemical bonds based on topological analysis of electron localization functions

Bernard Silvi, Andreas Savin · Nature · 1994 · 4.3K citations

, , +15

Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO<sub>3</sub>

Ram Seshadri, Nicola A. Hill · Chemistry of Materials · 2001 · 795 citations

, , +13