Issue 28, 2014

Density-functional description of electrides


Electrides are a unique class of ionic solids in which the anions are stoichiometrically replaced by electrons localised within the crystal voids. There are only nine electrides with known crystal structures and their study represents a challenge for theory. A systematic investigation of their electronic structure is conducted using semilocal density-functional theory (DFT) in this article. The band structure is calculated for each electride and a range of techniques including plots of the valence densities, procrystal densities, non-covalent interaction isosurfaces, and Bader's quantum-chemical topology are applied. All of these methods provide consistent results, confirming the presence of localised interstitial electrons and demonstrating that these crystals display a characteristic electronic structure.

Graphical abstract: Density-functional description of electrides

Article information

Article type
31 Dec 2013
03 Apr 2014
First published
11 Apr 2014
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2014,16, 14584-14593

Density-functional description of electrides

S. G. Dale, A. Otero-de-la-Roza and E. R. Johnson, Phys. Chem. Chem. Phys., 2014, 16, 14584 DOI: 10.1039/C3CP55533J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity