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Density-functional description of electrides
2014
Physical Chemistry, Chemical Physics - PCCP
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
doi:10.1039/c3cp55533j
pmid:24724157
fatcat:iwpsf6biu5eodb3qehv5muizma