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

Journal Article · Fri Feb 08 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.99.064104· OSTI ID:1614466

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)

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.

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

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

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

OSTI ID:: 1614466

Alternate ID(s):: OSTI ID: 1493963

Journal Information:: Physical Review B, Vol. 99, Issue 6; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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References (44)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Transparent amorphous oxide semiconductors for organic electronics: Application to inverted OLEDs Hosono, Hideo; Kim, Junghwan; Toda, Yoshitake Proceedings of the National Academy of Sciences, Vol. 114, Issue 2 https://doi.org/10.1073/pnas.1617186114	journal	December 2016
Two-Dimensional Transition-Metal Electride Y ₂ C Zhang, Xiao; Xiao, Zewen; Lei, Hechang Chemistry of Materials, Vol. 26, Issue 22 https://doi.org/10.1021/cm503512h	journal	November 2014
Water Durable Electride Y ₅ Si ₃ : Electronic Structure and Catalytic Activity for Ammonia Synthesis Lu, Yangfan; Li, Jiang; Tada, Tomofumi Journal of the American Chemical Society, Vol. 138, Issue 12 https://doi.org/10.1021/jacs.6b00124	journal	March 2016
Exploration for Two-Dimensional Electrides via Database Screening and Ab Initio Calculation Inoshita, Takeshi; Jeong, Sehoon; Hamada, Noriaki Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevX.4.031023	journal	August 2014
Direct observation of a pressure-induced metal-to-semiconductor transition in lithium Matsuoka, Takahiro; Shimizu, Katsuya Nature, Vol. 458, Issue 7235 https://doi.org/10.1038/nature07827	journal	March 2009
Theoretical Descriptors of Electrides Dale, Stephen G.; Johnson, Erin R. The Journal of Physical Chemistry A, Vol. 122, Issue 49 https://doi.org/10.1021/acs.jpca.8b08548	journal	October 2018
High Pressure Electrides: A Predictive Chemical and Physical Theory Miao, Mao-Sheng; Hoffmann, Roald Accounts of Chemical Research, Vol. 47, Issue 4 https://doi.org/10.1021/ar4002922	journal	February 2014
First-Principles Prediction of New Electrides with Nontrivial Band Topology Based on One-Dimensional Building Blocks Park, Changwon; Kim, Sung Wng; Yoon, Mina Physical Review Letters, Vol. 120, Issue 2 https://doi.org/10.1103/PhysRevLett.120.026401	journal	January 2018
Local density of states analysis using Bader decomposition for N ₂ and CO ₂ adsorbed on Pt(110)-(1 × 2) electrodes Gudmundsdóttir, Sigrídur; Tang, Wenjie; Henkelman, Graeme The Journal of Chemical Physics, Vol. 137, Issue 16 https://doi.org/10.1063/1.4761893	journal	October 2012
Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation Wang, Junjie; Hanzawa, Kota; Hiramatsu, Hidenori Journal of the American Chemical Society, Vol. 139, Issue 44 https://doi.org/10.1021/jacs.7b06279	journal	October 2017
A simple measure of electron localization in atomic and molecular systems Becke, A. D.; Edgecombe, K. E. The Journal of Chemical Physics, Vol. 92, Issue 9 https://doi.org/10.1063/1.458517	journal	May 1990
Ammonia synthesis using a stable electride as an electron donor and reversible hydrogen store Kitano, Masaaki; Inoue, Yasunori; Yamazaki, Youhei Nature Chemistry, Vol. 4, Issue 11 https://doi.org/10.1038/nchem.1476	journal	October 2012
ChemInform Abstract: Crystal Structure of Li12Mg3Si4 and Li12Al3Si4. Pavlyuk, V. V.; Bodak, O. I. ChemInform, Vol. 23, Issue 52 https://doi.org/10.1002/chin.199252005	journal	December 1992
Activation and splitting of carbon dioxide on the surface of an inorganic electride material Toda, Yoshitake; Hirayama, Hiroyuki; Kuganathan, Navaratnarajah Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3378	journal	August 2013
Dense Low-Coordination Phases of Lithium Pickard, Chris J.; Needs, R. J. Physical Review Letters, Vol. 102, Issue 14 https://doi.org/10.1103/PhysRevLett.102.146401	journal	April 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electrides: Early Examples of Quantum Confinement Dye, James L. Accounts of Chemical Research, Vol. 42, Issue 10 https://doi.org/10.1021/ar9000857	journal	October 2009
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Predicted Pressure-Induced $s$ -Band Ferromagnetism in Alkali Metals Pickard, Chris J.; Needs, R. J. Physical Review Letters, Vol. 107, Issue 8 https://doi.org/10.1103/PhysRevLett.107.087201	journal	August 2011
Is Mayenite without Clathrated Oxygen an Inorganic Electride? Li, Zhenyu; Yang, Jinlong; Hou, J. G. Angewandte Chemie International Edition, Vol. 43, Issue 47 https://doi.org/10.1002/anie.200461200	journal	December 2004
Superconductivity in an Inorganic Electride 12CaO·7Al ₂ O ₃ :e ^- Miyakawa, Masashi; Kim, Sung Wng; Hirano, Masahiro Journal of the American Chemical Society, Vol. 129, Issue 23 https://doi.org/10.1021/ja0724644	journal	June 2007
Topological Electride Y ₂ C Huang, Huaqing; Jin, Kyung-Hwan; Zhang, Shunhong Nano Letters, Vol. 18, Issue 3 https://doi.org/10.1021/acs.nanolett.7b05386	journal	February 2018
Superconductivity in compressed lithium at 20 K Shimizu, Katsuya; Ishikawa, Hiroto; Takao, Daigoroh Nature, Vol. 419, Issue 6907 https://doi.org/10.1038/nature01098	journal	October 2002
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides Ming, Wenmei; Yoon, Mina; Du, Mao-Hua Journal of the American Chemical Society, Vol. 138, Issue 47 https://doi.org/10.1021/jacs.6b05586	journal	November 2016
Predicted Novel High-Pressure Phases of Lithium Lv, Jian; Wang, Yanchao; Zhu, Li Physical Review Letters, Vol. 106, Issue 1 https://doi.org/10.1103/PhysRevLett.106.015503	journal	January 2011
Dicalcium nitride as a two-dimensional electride with an anionic electron layer Lee, Kimoon; Kim, Sung Wng; Toda, Yoshitake Nature, Vol. 494, Issue 7437 https://doi.org/10.1038/nature11812	journal	January 2013
High-Throughput ab Initio Screening for Two-Dimensional Electride Materials Tada, Tomofumi; Takemoto, Seiji; Matsuishi, Satoru Inorganic Chemistry, Vol. 53, Issue 19 https://doi.org/10.1021/ic501362b	journal	September 2014
Intermetallic Ca ₃ Pb: a topological zero-dimensional electride material Zhang, Xiaoming; Guo, Ruikang; Jin, Lei Journal of Materials Chemistry C, Vol. 6, Issue 3 https://doi.org/10.1039/C7TC04989G	journal	January 2018
High-Density Electron Anions in a Nanoporous Single Crystal: [Ca24Al28O64]4+(4e-) Matsuishi, S. Science, Vol. 301, Issue 5633 https://doi.org/10.1126/science.1083842	journal	August 2003
Interstitial Electronic Localization Rousseau, Bruno; Ashcroft, N. W. Physical Review Letters, Vol. 101, Issue 4 https://doi.org/10.1103/PhysRevLett.101.046407	journal	July 2008
Superconductivity in room-temperature stable electride and high-pressure phases of alkali metals Hosono, Hideo; Kim, Sung-Wng; Matsuishi, Satoru Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 373, Issue 2037 https://doi.org/10.1098/rsta.2014.0450	journal	March 2015
Darstellung und Kristallstruktur von Ca5Ga2N4 / Preparation and Crystal Structure of Ca5Ga2N4 Cordier, Gerhard Zeitschrift für Naturforschung B, Vol. 43, Issue 10 https://doi.org/10.1515/znb-1988-1007	journal	October 1988
Ferromagnetic instability of interlayer floating electrons in the quasi-two-dimensional electride $Y_{2} C$ Inoshita, Takeshi; Hamada, Noriaki; Hosono, Hideo Physical Review B, Vol. 92, Issue 20 https://doi.org/10.1103/PhysRevB.92.201109	journal	November 2015
NaBa2O: A Fresh Perspective in Suboxide Chemistry Vajenine, Grigori V.; Simon, Arndt Angewandte Chemie International Edition, Vol. 40, Issue 22 https://doi.org/10.1002/1521-3773(20011119)40:22%3C4220::AID-ANIE4220%3E3.0.CO;2-X	journal	November 2001
Electrides as a New Platform of Topological Materials Hirayama, Motoaki; Matsuishi, Satoru; Hosono, Hideo Physical Review X, Vol. 8, Issue 3 https://doi.org/10.1103/PhysRevX.8.031067	journal	September 2018
Quasimolecules in Compressed Lithium Miao, Mao-sheng; Hoffmann, Roald; Botana, Jorge Angewandte Chemie International Edition, Vol. 56, Issue 4 https://doi.org/10.1002/anie.201608490	journal	December 2016
High-Pressure Electrides: The Chemical Nature of Interstitial Quasiatoms Miao, Mao-sheng; Hoffmann, Roald Journal of the American Chemical Society, Vol. 137, Issue 10 https://doi.org/10.1021/jacs.5b00242	journal	March 2015
Transparent dense sodium Ma, Yanming; Eremets, Mikhail; Oganov, Artem R. Nature, Vol. 458, Issue 7235 https://doi.org/10.1038/nature07786	journal	March 2009
Superconductivity in lithium under high pressure investigated with density functional and Eliashberg theory Yao, Yansun; Tse, J. S.; Tanaka, K. Physical Review B, Vol. 79, Issue 5 https://doi.org/10.1103/PhysRevB.79.054524	journal	February 2009
Electride: from computational characterization to theoretical design: Electride: from computational characterization to theoretical design Zhao, Songtao; Kan, Erjun; Li, Zhenyu Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 4 https://doi.org/10.1002/wcms.1258	journal	March 2016
Hydride-Based Electride Material, LnH ₂ (Ln = La, Ce, or Y) Mizoguchi, Hiroshi; Okunaka, Masaaki; Kitano, Masaaki Inorganic Chemistry, Vol. 55, Issue 17 https://doi.org/10.1021/acs.inorgchem.6b01369	journal	August 2016
Computer-Assisted Inverse Design of Inorganic Electrides Zhang, Yunwei; Wang, Hui; Wang, Yanchao Physical Review X, Vol. 7, Issue 1 https://doi.org/10.1103/PhysRevX.7.011017	journal	February 2017

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