Ternary inorganic electrides with mixed bonding

Wang, Junjie; Zhu, Qiang; Wang, Zhenhai; Hosono, Hideo

doi:10.1103/physrevb.99.064104

Title: Ternary inorganic electrides with mixed bonding

Abstract

A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li₁₂Mg₃Si₄, NaBa₂O, and Ca₅Ga₂N₄) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:e^–). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals under high pressure, possess mixed ionic and metallic bonding. The interplay between two competing mechanisms, together with the different crystal packing motifs, gives rise to a variety of geometries in anionic electrons and rich physical phenomena such as ferromagnetism, superconductivity, and metal-insulator transition. Furthermore, our finding here bridges the gap between electrides found at ambient and high-pressure conditions.

Authors:

Wang, Junjie ^[1]; Zhu, Qiang ^[2]; Wang, Zhenhai ^[3]; Hosono, Hideo ^[4]

Tokyo Inst. of Technology, Kanagawa (Japan); Northwestern Polytechnical Univ., Shanxi (China)
Univ. of Nevada, Las Vegas, NV (United States)
Skolkovo Inst. of Science and Technology, Moscow (Russia)
Tokyo Inst. of Technology, Kanagawa (Japan)

Publication Date:: Fri Feb 08 00:00:00 EST 2019

Research Org.:: Univ. of Nevada, Reno, NV (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); Natural Science Foundation of China

OSTI Identifier:: 1614466

Alternate Identifier(s):: OSTI ID: 1493963

Grant/Contract Number:: NA0001982; 51872242; AC02-98CH10086; DENA0001982

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 99; Journal Issue: 6; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Electronic structure; Ferromagnetism; First-principles calculations

Citation Formats


                    Wang, Junjie, Zhu, Qiang, Wang, Zhenhai, and Hosono, Hideo. Ternary inorganic electrides with mixed bonding.  United States: N. p., 2019. 
Web.  doi:10.1103/physrevb.99.064104.

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                    Wang, Junjie, Zhu, Qiang, Wang, Zhenhai, & Hosono, Hideo. Ternary inorganic electrides with mixed bonding.  United States.  https://doi.org/10.1103/physrevb.99.064104

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                    Wang, Junjie, Zhu, Qiang, Wang, Zhenhai, and Hosono, Hideo. Fri .  
"Ternary inorganic electrides with mixed bonding".  United States.  https://doi.org/10.1103/physrevb.99.064104.  https://www.osti.gov/servlets/purl/1614466.

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@article{osti_1614466,

  title        = {Ternary inorganic electrides with mixed bonding},

  author       = {Wang, Junjie and Zhu, Qiang and Wang, Zhenhai and Hosono, Hideo},

  abstractNote = {A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li12Mg3Si4, NaBa2O, and Ca5Ga2N4) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:e–). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals under high pressure, possess mixed ionic and metallic bonding. The interplay between two competing mechanisms, together with the different crystal packing motifs, gives rise to a variety of geometries in anionic electrons and rich physical phenomena such as ferromagnetism, superconductivity, and metal-insulator transition. Furthermore, our finding here bridges the gap between electrides found at ambient and high-pressure conditions.},

  doi          = {10.1103/physrevb.99.064104},

  journal      = {Physical Review B},

  number       = 6,

  volume       = 99,

  place        = {United States},

  year         = {Fri Feb 08 00:00:00 EST 2019},

  month        = {Fri Feb 08 00:00:00 EST 2019}

}

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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
DOI: 10.1103/PhysRevLett.77.3865

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
DOI: 10.1073/pnas.1617186114

Two-Dimensional Transition-Metal Electride Y ₂ C
journal, November 2014

Zhang, Xiao; Xiao, Zewen; Lei, Hechang
Chemistry of Materials, Vol. 26, Issue 22
DOI: 10.1021/cm503512h

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
DOI: 10.1021/jacs.6b00124

Exploration for Two-Dimensional Electrides via Database Screening and Ab Initio Calculation
journal, August 2014

Inoshita, Takeshi; Jeong, Sehoon; Hamada, Noriaki
Physical Review X, Vol. 4, Issue 3
DOI: 10.1103/PhysRevX.4.031023

Direct observation of a pressure-induced metal-to-semiconductor transition in lithium
journal, March 2009

Matsuoka, Takahiro; Shimizu, Katsuya
Nature, Vol. 458, Issue 7235
DOI: 10.1038/nature07827

Theoretical Descriptors of Electrides
journal, October 2018

Dale, Stephen G.; Johnson, Erin R.
The Journal of Physical Chemistry A, Vol. 122, Issue 49
DOI: 10.1021/acs.jpca.8b08548

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
DOI: 10.1021/ar4002922

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
DOI: 10.1103/PhysRevLett.120.026401

Local density of states analysis using Bader decomposition for N ₂ and CO ₂ adsorbed on Pt(110)-(1 × 2) electrodes
journal, October 2012

Gudmundsdóttir, Sigrídur; Tang, Wenjie; Henkelman, Graeme
The Journal of Chemical Physics, Vol. 137, Issue 16
DOI: 10.1063/1.4761893

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
DOI: 10.1021/jacs.7b06279

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
DOI: 10.1063/1.458517

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
DOI: 10.1038/nchem.1476

ChemInform Abstract: Crystal Structure of Li12Mg3Si4 and Li12Al3Si4.
journal, December 1992

Pavlyuk, V. V.; Bodak, O. I.
ChemInform, Vol. 23, Issue 52
DOI: 10.1002/chin.199252005

Activation and splitting of carbon dioxide on the surface of an inorganic electride material
journal, August 2013

Toda, Yoshitake; Hirayama, Hiroyuki; Kuganathan, Navaratnarajah
Nature Communications, Vol. 4, Issue 1
DOI: 10.1038/ncomms3378

Dense Low-Coordination Phases of Lithium
journal, April 2009

Pickard, Chris J.; Needs, R. J.
Physical Review Letters, Vol. 102, Issue 14
DOI: 10.1103/PhysRevLett.102.146401

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
DOI: 10.1103/PhysRevB.54.11169

Electrides: Early Examples of Quantum Confinement
journal, October 2009

Dye, James L.
Accounts of Chemical Research, Vol. 42, Issue 10
DOI: 10.1021/ar9000857

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
DOI: 10.1063/1.4812323

Predicted Pressure-Induced $s$ -Band Ferromagnetism in Alkali Metals
journal, August 2011

Pickard, Chris J.; Needs, R. J.
Physical Review Letters, Vol. 107, Issue 8
DOI: 10.1103/PhysRevLett.107.087201

Is Mayenite without Clathrated Oxygen an Inorganic Electride?
journal, December 2004

Li, Zhenyu; Yang, Jinlong; Hou, J. G.
Angewandte Chemie International Edition, Vol. 43, Issue 47
DOI: 10.1002/anie.200461200

Superconductivity in an Inorganic Electride 12CaO·7Al ₂ O ₃ :e ^-
journal, June 2007

Miyakawa, Masashi; Kim, Sung Wng; Hirano, Masahiro
Journal of the American Chemical Society, Vol. 129, Issue 23
DOI: 10.1021/ja0724644

Topological Electride Y ₂ C
journal, February 2018

Huang, Huaqing; Jin, Kyung-Hwan; Zhang, Shunhong
Nano Letters, Vol. 18, Issue 3
DOI: 10.1021/acs.nanolett.7b05386

Superconductivity in compressed lithium at 20 K
journal, October 2002

Shimizu, Katsuya; Ishikawa, Hiroto; Takao, Daigoroh
Nature, Vol. 419, Issue 6907
DOI: 10.1038/nature01098

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
DOI: 10.1016/j.commatsci.2005.04.010

First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides
journal, November 2016

Ming, Wenmei; Yoon, Mina; Du, Mao-Hua
Journal of the American Chemical Society, Vol. 138, Issue 47
DOI: 10.1021/jacs.6b05586

Predicted Novel High-Pressure Phases of Lithium
journal, January 2011

Lv, Jian; Wang, Yanchao; Zhu, Li
Physical Review Letters, Vol. 106, Issue 1
DOI: 10.1103/PhysRevLett.106.015503

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
DOI: 10.1038/nature11812

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
DOI: 10.1021/ic501362b

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
DOI: 10.1039/C7TC04989G

High-Density Electron Anions in a Nanoporous Single Crystal: [Ca24Al28O64]4+(4e-)
journal, August 2003

Matsuishi, S.
Science, Vol. 301, Issue 5633
DOI: 10.1126/science.1083842

Interstitial Electronic Localization
journal, July 2008

Rousseau, Bruno; Ashcroft, N. W.
Physical Review Letters, Vol. 101, Issue 4
DOI: 10.1103/PhysRevLett.101.046407

Superconductivity in room-temperature stable electride and high-pressure phases of alkali metals
journal, March 2015

Hosono, Hideo; Kim, Sung-Wng; Matsuishi, Satoru
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 373, Issue 2037
DOI: 10.1098/rsta.2014.0450

Darstellung und Kristallstruktur von Ca5Ga2N4 / Preparation and Crystal Structure of Ca5Ga2N4
journal, October 1988

Cordier, Gerhard
Zeitschrift für Naturforschung B, Vol. 43, Issue 10
DOI: 10.1515/znb-1988-1007

Ferromagnetic instability of interlayer floating electrons in the quasi-two-dimensional electride $Y_{2} C$
journal, November 2015

Inoshita, Takeshi; Hamada, Noriaki; Hosono, Hideo
Physical Review B, Vol. 92, Issue 20
DOI: 10.1103/PhysRevB.92.201109

NaBa2O: A Fresh Perspective in Suboxide Chemistry
journal, November 2001

Vajenine, Grigori V.; Simon, Arndt
Angewandte Chemie International Edition, Vol. 40, Issue 22
DOI: 10.1002/1521-3773(20011119)40:22%3C4220::AID-ANIE4220%3E3.0.CO;2-X

Electrides as a New Platform of Topological Materials
journal, September 2018

Hirayama, Motoaki; Matsuishi, Satoru; Hosono, Hideo
Physical Review X, Vol. 8, Issue 3
DOI: 10.1103/PhysRevX.8.031067

Quasimolecules in Compressed Lithium
journal, December 2016

Miao, Mao-sheng; Hoffmann, Roald; Botana, Jorge
Angewandte Chemie International Edition, Vol. 56, Issue 4
DOI: 10.1002/anie.201608490

High-Pressure Electrides: The Chemical Nature of Interstitial Quasiatoms
journal, March 2015

Miao, Mao-sheng; Hoffmann, Roald
Journal of the American Chemical Society, Vol. 137, Issue 10
DOI: 10.1021/jacs.5b00242

Transparent dense sodium
journal, March 2009

Ma, Yanming; Eremets, Mikhail; Oganov, Artem R.
Nature, Vol. 458, Issue 7235
DOI: 10.1038/nature07786

Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory
journal, February 2009

Yao, Yansun; Tse, J. S.; Tanaka, K.
Physical Review B, Vol. 79, Issue 5
DOI: 10.1103/PhysRevB.79.054524

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
DOI: 10.1002/wcms.1258

Hydride-Based Electride Material, LnH ₂ (Ln = La, Ce, or Y)
journal, August 2016

Mizoguchi, Hiroshi; Okunaka, Masaaki; Kitano, Masaaki
Inorganic Chemistry, Vol. 55, Issue 17
DOI: 10.1021/acs.inorgchem.6b01369

Computer-Assisted Inverse Design of Inorganic Electrides
journal, February 2017

Zhang, Yunwei; Wang, Hui; Wang, Yanchao
Physical Review X, Vol. 7, Issue 1
DOI: 10.1103/PhysRevX.7.011017

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Title: Ternary inorganic electrides with mixed bonding

Abstract

Citation Formats

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
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Is Mayenite without Clathrated Oxygen an Inorganic Electride?
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Superconductivity in compressed lithium at 20 K
journal, October 2002

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides
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Dicalcium nitride as a two-dimensional electride with an anionic electron layer
journal, January 2013

High-Throughput ab Initio Screening for Two-Dimensional Electride Materials
journal, September 2014

Intermetallic Ca ₃ Pb: a topological zero-dimensional electride material
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