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Title: Ternary inorganic electrides with mixed bonding

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1493963
Grant/Contract Number:  
DENA0001982; AC02-98CH10086
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 99 Journal Issue: 6; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

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.
Wang, Junjie, Zhu, Qiang, Wang, Zhenhai, & Hosono, Hideo. Ternary inorganic electrides with mixed bonding. United States. doi:https://doi.org/10.1103/PhysRevB.99.064104
Wang, Junjie, Zhu, Qiang, Wang, Zhenhai, and Hosono, Hideo. Fri . "Ternary inorganic electrides with mixed bonding". United States. doi:https://doi.org/10.1103/PhysRevB.99.064104.
@article{osti_1493963,
title = {Ternary inorganic electrides with mixed bonding},
author = {Wang, Junjie and Zhu, Qiang and Wang, Zhenhai and Hosono, Hideo},
abstractNote = {},
doi = {10.1103/PhysRevB.99.064104},
journal = {Physical Review B},
number = 6,
volume = 99,
place = {United States},
year = {2019},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1103/PhysRevB.99.064104

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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


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


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


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


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


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


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


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


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


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


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


Interstitial Electronic Localization
journal, July 2008


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


Ferromagnetic instability of interlayer floating electrons in the quasi-two-dimensional electride Y 2 C
journal, November 2015


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


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


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


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


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