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

Abstract

We introduce a new class of electrides with nontrivial band topology by coupling materials database searches and first-principles-calculations-based analysis. Cs 3 O and Ba 3 N are for the first time identified as a new class of electrides, consisting of one-dimensional (1D) nanorod building blocks. Their crystal structures mimic β − TiCl 3 with the position of anions and cations exchanged. Unlike the weakly coupled nanorods of β − TiCl 3 , Cs 3 O and Ba 3 N retain 1D anionic electrons along the hollow interrod sites; additionally, a strong interrod interaction in C 3 O and Ba 3 N induces band inversion in a 2D superatomic triangular lattice, resulting in Dirac-node lines. The new class of electrides can serve as a prototype for new electrides with a large cavity space that can be utilized for various applications such as gas storage, ion transport, and metal intercalation.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544338
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 120; Journal Issue: 2; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
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. Mon . "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_1544338,
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 = {We introduce a new class of electrides with nontrivial band topology by coupling materials database searches and first-principles-calculations-based analysis. Cs 3 O and Ba 3 N are for the first time identified as a new class of electrides, consisting of one-dimensional (1D) nanorod building blocks. Their crystal structures mimic β − TiCl 3 with the position of anions and cations exchanged. Unlike the weakly coupled nanorods of β − TiCl 3 , Cs 3 O and Ba 3 N retain 1D anionic electrons along the hollow interrod sites; additionally, a strong interrod interaction in C 3 O and Ba 3 N induces band inversion in a 2D superatomic triangular lattice, resulting in Dirac-node lines. The new class of electrides can serve as a prototype for new electrides with a large cavity space that can be utilized for various applications such as gas storage, ion transport, and metal intercalation.},
doi = {10.1103/PhysRevLett.120.026401},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 2,
volume = 120,
place = {United States},
year = {2018},
month = {1}
}

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