Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session F60: Computational Design, Understanding and Discovery of Novel Materials III
8:00 AM–10:48 AM,
Tuesday, March 5, 2024
Room: 207AB
Sponsoring
Units:
DCOMP DMP DCMP
Chair: Demet Usanmaz, Kettering University; Eric Jankowski, Boise State University
Abstract: F60.00009 : Theory and Discovery of Electride Materials
10:00 AM–10:12 AM
Presenter:
Chengcheng Xiao
(Imperial College London)
Authors:
Chengcheng Xiao
(Imperial College London)
Arash A Mostofi
(Imperial College London)
Nicholas Bristowe
(Durham University)
Despite the discovery of a number of electride materials in the past decade, there is neither a general-purpose experimental characterisation technique to determine whether a material is an electride nor is there a consensus on the theory of why some materials are electrides and exhibit interstitial electrons, particularly at ambient conditions.
In this work, a theoretical framework for the origin of interstitial electrons in electrides is presented. Applying this theory to prototypical systems demonstrates it can explain electride-like behavior in not only inorganic electrides but also high-pressure and organic electrides. Based on this theory, a descriptor is further developed and an electride figure of merit is defined that quantifies the likelihood of a system being an electride. Using first-principles simulations, we compute this descriptor to for approximately 52,000 materials in the Materials Project database to obtain a list of inorganic electride candidates and rank them based on their electride figure of merit.
Our results suggest that electride-like behavior may not be as rare as previously perceived, and provide a database that will help rationally prioritize future research and discovery of new electride materials.
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