Computational Discovery of Inorganic Electrides from an Automated Screening

Zhu, Qiang; Frolov, Timofey; Choudhary, Kamal

doi:10.1016/j.matt.2019.06.017

Title: Computational Discovery of Inorganic Electrides from an Automated Screening

Journal Article · Fri Nov 01 00:00:00 EDT 2019 · Matter (Online)

DOI:https://doi.org/10.1016/j.matt.2019.06.017· OSTI ID:1706202

; Frolov, Timofey; Choudhary, Kamal

An automated computational scheme has been developed to screen the potential electride materials. This enabled a comprehensive search for the potential electride materials in silico. Many new candidate materials, with a variety of crystal packing and physical properties, were uncovered from a high-throughput screen of the existing inorganic materials database, which thus opens new avenues for future electride design.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0001982; AC52-07NA27344; AC02-98CH10086

OSTI ID:: 1706202

Alternate ID(s):: OSTI ID: 1668515; OSTI ID: 1701932; OSTI ID: 1770991

Report Number(s):: LLNL-JRNL-764271; S2590238519300694; PII: S2590238519300694

Journal Information:: Matter (Online), Journal Name: Matter (Online) Vol. 1 Journal Issue: 5; ISSN 2590-2385

Publisher:: Cell Press/ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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