Crystal Structures of Cubic and Trigonal Yttrium Hypocarbides a Dimorphically Interphased Single-Crystal Study.

Atoji, M; Kikuchi, M

doi:10.2172/4824900

Cited by 3 publications

(1 citation statement)

References 12 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…164−172 The most successful of these studies searched through compounds in the MatNavi 173 and inorganic crystal structure database (ICSD) 174 and identified six potential 2D electrides. One of these materials, [Y 2 C] 2+ 2e − , 175,176 was experimentally characterized as an electride through photoelectron 39 and angle-resolved photoemission 177 spectroscopy. This was the second demonstration in the field that directed theoretical studies can guide experimental progress.…”

Section: -Propertymentioning

confidence: 99%

Theoretical Descriptors of Electrides

Dale

Johnson

2018

J. Phys. Chem. A

View full text Add to dashboard Cite

Electrides are ionic substances in which the anionic species is stoichiometrically replaced with localized electrons that reside within crystal voids. Originally discovered in 1983, the past decade has seen a sharp rise in the number of known electride materials, most notably the isolation of the first air- and water-stable electride. As the presence of localized interstitial electrons cannot be directly detected experimentally, researchers have turned to density-functional theory (DFT) to discover new electrides. In this work, we survey eight common theoretical descriptors of electrides for their efficacy in identifying these materials. Illustrative examples are presented for all classes of electrides: organic, inorganic, 2D, elemental, and molecular electrides. In general, density-based descriptors such as the electron localization function (ELF) and localized-orbital locator (LOL) are shown to be the most consistently reliable. Limitations of DFT treatments of electrides are also discussed.

show abstract

Section: -Propertymentioning

confidence: 99%