Computational Discovery of Inorganic Electrides from an Automated Screening
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of Nevada, Las Vegas, NV (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1706202
- Alternate Identifier(s):
- OSTI ID: 1668515; OSTI ID: 1701932; OSTI ID: 1770991
- Report Number(s):
- LLNL-JRNL-764271
Journal ID: ISSN 2590-2385; S2590238519300694; PII: S2590238519300694
- Grant/Contract Number:
- NA0001982; AC52-07NA27344; AC02-98CH10086
- Resource Type:
- Published Article
- Journal Name:
- Matter (Online)
- Additional Journal Information:
- Journal Name: Matter (Online) Journal Volume: 1 Journal Issue: 5; Journal ID: ISSN 2590-2385
- Publisher:
- Cell Press/Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Zhu, Qiang, Frolov, Timofey, and Choudhary, Kamal. Computational Discovery of Inorganic Electrides from an Automated Screening. United States: N. p., 2019.
Web. doi:10.1016/j.matt.2019.06.017.
Zhu, Qiang, Frolov, Timofey, & Choudhary, Kamal. Computational Discovery of Inorganic Electrides from an Automated Screening. United States. https://doi.org/10.1016/j.matt.2019.06.017
Zhu, Qiang, Frolov, Timofey, and Choudhary, Kamal. Fri .
"Computational Discovery of Inorganic Electrides from an Automated Screening". United States. https://doi.org/10.1016/j.matt.2019.06.017.
@article{osti_1706202,
title = {Computational Discovery of Inorganic Electrides from an Automated Screening},
author = {Zhu, Qiang and Frolov, Timofey and Choudhary, Kamal},
abstractNote = {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.},
doi = {10.1016/j.matt.2019.06.017},
journal = {Matter (Online)},
number = 5,
volume = 1,
place = {United States},
year = {Fri Nov 01 00:00:00 EDT 2019},
month = {Fri Nov 01 00:00:00 EDT 2019}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.matt.2019.06.017
https://doi.org/10.1016/j.matt.2019.06.017
Other availability
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Transparent amorphous oxide semiconductors for organic electronics: Application to inverted OLEDs
journal, December 2016
- Hosono, Hideo; Kim, Junghwan; Toda, Yoshitake
- Proceedings of the National Academy of Sciences, Vol. 114, Issue 2
Theoretical Descriptors of Electrides
journal, October 2018
- Dale, Stephen G.; Johnson, Erin R.
- The Journal of Physical Chemistry A, Vol. 122, Issue 49
First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks
journal, January 2018
- Park, Changwon; Kim, Sung Wng; Yoon, Mina
- Physical Review Letters, Vol. 120, Issue 2
High-Pressure Synthesis and Characterization of Li 2 Ca 3 [N 2 ] 3 —An Uncommon Metallic Diazenide with [N 2 ] 2– Ions
journal, October 2013
- Schneider, Sebastian B.; Seibald, Markus; Deringer, Volker L.
- Journal of the American Chemical Society, Vol. 135, Issue 44
Electron excess in alkaline earth sub-nitrides: 2D electron gas or 3D electride?
journal, January 2013
- Walsh, Aron; Scanlon, David O.
- Journal of Materials Chemistry C, Vol. 1, Issue 22
Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store
journal, October 2012
- Kitano, Masaaki; Inoue, Yasunori; Yamazaki, Youhei
- Nature Chemistry, Vol. 4, Issue 11
High-Throughput Identification of Electrides from All Known Inorganic Materials
journal, October 2018
- Burton, Lee A.; Ricci, Francesco; Chen, Wei
- Chemistry of Materials, Vol. 30, Issue 21
Identifying quasi-2D and 1D electrides in yttrium and scandium chlorides via geometrical identification
journal, December 2018
- Wan, Biao; Lu, Yangfan; Xiao, Zewen
- npj Computational Materials, Vol. 4, Issue 1
Electrides: Early Examples of Quantum Confinement
journal, October 2009
- Dye, James L.
- Accounts of Chemical Research, Vol. 42, Issue 10
Cesium 18-crown-6 compounds. A crystalline ceside and a crystalline electride
journal, October 1983
- Ellaboudy, Ahmed; Dye, James L.; Smith, Patrick B.
- Journal of the American Chemical Society, Vol. 105, Issue 21
Predicted Pressure-Induced -Band Ferromagnetism in Alkali Metals
journal, August 2011
- Pickard, Chris J.; Needs, R. J.
- Physical Review Letters, Vol. 107, Issue 8
Computational design of flexible electrides with nontrivial band topology
journal, February 2019
- Zhu, Sheng-Cai; Wang, Lei; Qu, Jing-Yu
- Physical Review Materials, Vol. 3, Issue 2
Structure prediction drives materials discovery
journal, April 2019
- Oganov, Artem R.; Pickard, Chris J.; Zhu, Qiang
- Nature Reviews Materials, Vol. 4, Issue 5
Superconductivity in compressed lithium at 20 K
journal, October 2002
- Shimizu, Katsuya; Ishikawa, Hiroto; Takao, Daigoroh
- Nature, Vol. 419, Issue 6907
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Spin-orbit spillage as a measure of band inversion in insulators
journal, September 2014
- Liu, Jianpeng; Vanderbilt, David
- Physical Review B, Vol. 90, Issue 12
High-Throughput ab Initio Screening for Two-Dimensional Electride Materials
journal, September 2014
- Tada, Tomofumi; Takemoto, Seiji; Matsuishi, Satoru
- Inorganic Chemistry, Vol. 53, Issue 19
Intermetallic Ca 3 Pb: a topological zero-dimensional electride material
journal, January 2018
- Zhang, Xiaoming; Guo, Ruikang; Jin, Lei
- Journal of Materials Chemistry C, Vol. 6, Issue 3
High-Density Electron Anions in a Nanoporous Single Crystal: [Ca24Al28O64]4+(4e-)
journal, August 2003
- Matsuishi, S.
- Science, Vol. 301, Issue 5633
Novel stable compounds in the Mg–O system under high pressure
journal, January 2013
- Zhu, Qiang; Oganov, Artem R.; Lyakhov, Andriy O.
- Physical Chemistry Chemical Physics, Vol. 15, Issue 20
Role of Excess Electrons in Nonlinear Optical Response
journal, February 2015
- Zhong, Rong-Lin; Xu, Hong-Liang; Li, Zhi-Ru
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 4
Catalogue of topological electronic materials
journal, February 2019
- Zhang, Tiantian; Jiang, Yi; Song, Zhida
- Nature, Vol. 566, Issue 7745
Zeolitic Intermetallics: LnNiSi (Ln = La–Nd)
journal, February 2019
- Mizoguchi, Hiroshi; Park, Sang-Won; Kishida, Kazuhisa
- Journal of the American Chemical Society, Vol. 141, Issue 8
Electrides with Dinitrogen Ligands
journal, January 2019
- Qu, Jingyu; Zhu, Shengcai; Zhang, Weiwei
- ACS Applied Materials & Interfaces, Vol. 11, Issue 5
Transparent dense sodium
journal, March 2009
- Ma, Yanming; Eremets, Mikhail; Oganov, Artem R.
- Nature, Vol. 458, Issue 7235
NH 2– Dianion Entrapped in a Nanoporous 12CaO·7Al 2 O 3 Crystal by Ammonothermal Treatment: Reaction Pathways, Dynamics, and Chemical Stability
journal, August 2014
- Hayashi, Fumitaka; Tomota, Yudai; Kitano, Masaaki
- Journal of the American Chemical Society, Vol. 136, Issue 33
Electride: from computational characterization to theoretical design: Electride: from computational characterization to theoretical design
journal, March 2016
- Zhao, Songtao; Kan, Erjun; Li, Zhenyu
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 4
Electrides: Ionic Salts with Electrons as the Anions
journal, February 1990
- Dye, J. L.
- Science, Vol. 247, Issue 4943
Water Durable Electride Y 5 Si 3 : Electronic Structure and Catalytic Activity for Ammonia Synthesis
journal, March 2016
- Lu, Yangfan; Li, Jiang; Tada, Tomofumi
- Journal of the American Chemical Society, Vol. 138, Issue 12
Direct observation of a pressure-induced metal-to-semiconductor transition in lithium
journal, March 2009
- Matsuoka, Takahiro; Shimizu, Katsuya
- Nature, Vol. 458, Issue 7235
High Pressure Electrides: A Predictive Chemical and Physical Theory
journal, February 2014
- Miao, Mao-Sheng; Hoffmann, Roald
- Accounts of Chemical Research, Vol. 47, Issue 4
Electron Confinement in Channel Spaces for One-Dimensional Electride
journal, December 2015
- Zhang, Yaoqing; Xiao, Zewen; Kamiya, Toshio
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 24
Synthesis of a Room Temperature Stable 12CaO·7Al 2 O 3 Electride from the Melt and Its Application as an Electron Field Emitter
journal, April 2006
- Kim, Sung Wng; Toda, Yoshitake; Hayashi, Katsuro
- Chemistry of Materials, Vol. 18, Issue 7
Theoretical Study of Encapsulated Alkali Metal Atoms in Nanoporous Channels of ITQ-4 Zeolite: One-Dimensional Metals and Inorganic Electrides
journal, November 2004
- Li, Hong; Mahanti, S. D.
- Physical Review Letters, Vol. 93, Issue 21
Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation
journal, October 2017
- Wang, Junjie; Hanzawa, Kota; Hiramatsu, Hidenori
- Journal of the American Chemical Society, Vol. 139, Issue 44
A simple measure of electron localization in atomic and molecular systems
journal, May 1990
- Becke, A. D.; Edgecombe, K. E.
- The Journal of Chemical Physics, Vol. 92, Issue 9
Enhanced N 2 Dissociation on Ru-Loaded Inorganic Electride
journal, January 2014
- Kuganathan, Navaratnarajah; Hosono, Hideo; Shluger, Alexander L.
- Journal of the American Chemical Society, Vol. 136, Issue 6
A complete catalogue of high-quality topological materials
journal, February 2019
- Vergniory, M. G.; Elcoro, L.; Felser, Claudia
- Nature, Vol. 566, Issue 7745
Electride and superconductivity behaviors in Mn5Si3-type intermetallics
journal, August 2017
- Zhang, Yaoqing; Wang, Bosen; Xiao, Zewen
- npj Quantum Materials, Vol. 2, Issue 1
Dense Low-Coordination Phases of Lithium
journal, April 2009
- Pickard, Chris J.; Needs, R. J.
- Physical Review Letters, Vol. 102, Issue 14
Electronic structure of the sodium and potassium electrosodalites
journal, October 2001
- Madsen, Georg K. H.; Iversen, Bo B.; Blaha, Peter
- Physical Review B, Vol. 64, Issue 19
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Ternary inorganic electrides with mixed bonding
journal, February 2019
- Wang, Junjie; Zhu, Qiang; Wang, Zhenhai
- Physical Review B, Vol. 99, Issue 6
Comprehensive search for topological materials using symmetry indicators
journal, February 2019
- Tang, Feng; Po, Hoi Chun; Vishwanath, Ashvin
- Nature, Vol. 566, Issue 7745
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Topological Electride Y 2 C
journal, February 2018
- Huang, Huaqing; Jin, Kyung-Hwan; Zhang, Shunhong
- Nano Letters, Vol. 18, Issue 3
Predicted Novel High-Pressure Phases of Lithium
journal, January 2011
- Lv, Jian; Wang, Yanchao; Zhu, Li
- Physical Review Letters, Vol. 106, Issue 1
Dicalcium nitride as a two-dimensional electride with an anionic electron layer
journal, January 2013
- Lee, Kimoon; Kim, Sung Wng; Toda, Yoshitake
- Nature, Vol. 494, Issue 7437
Intermetallic Electride Catalyst as a Platform for Ammonia Synthesis
journal, January 2019
- Wu, Jiazhen; Li, Jiang; Gong, Yutong
- Angewandte Chemie International Edition, Vol. 58, Issue 3
NaBa2O: A Fresh Perspective in Suboxide Chemistry
journal, November 2001
- Vajenine, Grigori V.; Simon, Arndt
- Angewandte Chemie International Edition, Vol. 40, Issue 22
Alkali Metals Plus Silica Gel: Powerful Reducing Agents and Convenient Hydrogen Sources
journal, June 2005
- Dye, James L.; Cram, Kevin D.; Urbin, Stephanie A.
- Journal of the American Chemical Society, Vol. 127, Issue 26
Quantum Mechanical Design and Structure of the Li@B 10 H 14 Basket with a Remarkably Enhanced Electro-Optical Response
journal, August 2009
- Muhammad, Shabbir; Xu, Hongliang; Liao, Yi
- Journal of the American Chemical Society, Vol. 131, Issue 33
Ferromagnetic instability of interlayer floating electrons in the quasi-two-dimensional electride
journal, November 2015
- Inoshita, Takeshi; Hamada, Noriaki; Hosono, Hideo
- Physical Review B, Vol. 92, Issue 20
A stable compound of helium and sodium at high pressure
journal, February 2017
- Dong, Xiao; Oganov, Artem R.; Goncharov, Alexander F.
- Nature Chemistry, Vol. 9, Issue 5
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013
- Ong, Shyue Ping; Richards, William Davidson; Jain, Anubhav
- Computational Materials Science, Vol. 68