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Title: First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1416092
Grant/Contract Number:
AC02-05CH11231; AC05-00OR22725
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 120; Journal Issue: 2; Related Information: CHORUS Timestamp: 2018-01-08 15:27:54; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Park, Changwon, Kim, Sung Wng, and Yoon, Mina. First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.120.026401.
Park, Changwon, Kim, Sung Wng, & Yoon, Mina. First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks. United States. doi:10.1103/PhysRevLett.120.026401.
Park, Changwon, Kim, Sung Wng, and Yoon, Mina. 2018. "First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks". United States. doi:10.1103/PhysRevLett.120.026401.
@article{osti_1416092,
title = {First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks},
author = {Park, Changwon and Kim, Sung Wng and Yoon, Mina},
abstractNote = {},
doi = {10.1103/PhysRevLett.120.026401},
journal = {Physical Review Letters},
number = 2,
volume = 120,
place = {United States},
year = 2018,
month = 1
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on January 8, 2019
Publisher's Accepted Manuscript

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  • Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. Experimentally, however, 2D electrides have been only found in a couple of layered nitrides and carbides. We report new thermodynamically stable alkaline-earth based 2D electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation. The method was applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions. Wemore » also revealed that the stability of a layered 2D electride structure is closely related to the cation/anion size ratio; stable 2D electrides possess a sufficiently large cation/anion size ratio to minimize electrostatic energy among cations, anions, and anionic electrons. This work demonstrates a new avenue to the discovery of thermodynamically stable 2D electrides beyond experimental material databases and provides new insight into the principles of electride design.« less
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