Chemistry of Materials, volume 27, issue 17, pages 5957-5963

Prediction of Stable Nitride Perovskites

Rafael Sarmiento-Pérez ^{1, 2}

Tiago F T Cerqueira ²

Sabine Körbel ²

Silvana Botti ^{1, 2}

Miguel Palheiros Marques ^{1, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France |

Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena and European Theoretical Spectroscopy Facility, Max-Wien-Platz 1, 07743 Jena, Germany |

Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany |

Publication type: Journal Article

Publication date: 2015-08-25

American Chemical Society (ACS)

Journal: Chemistry of Materials

Quartile SCImago

Quartile WOS

Impact factor: 8.6

ISSN: 08974756, 15205002

DOI: 10.1021/acs.chemmater.5b02026

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Materials Chemistry

General Chemistry

General Chemical Engineering

Abstract

Perovskites are one of the most studied classes of materials, with a variety of applications in diverse fields of science and technology. Their basic composition is ABX3, where X is a nonmetal normally from the VIA or VIIA group. In this article we investigate the possibility of the existence of perovskites with X = N. Our approach is based on a combination of high-throughput techniques and global structural prediction methods. We find 21 new compositions of the form ABN3 that are thermodynamically stable (considering all possible decomposition channels) and that have therefore excellent chances of being experimentally accessible. Most of these materials crystallize in monoclinic phases, but three compounds, namely, LaReN3, LaWN3, and YReN3, are predicted to have distorted perovskite structures in their ground state. In particular, LaWN3 is a semiconductor and displays a large ferroelectric polarization. The addition of nitride compounds to the perovskite family poses numerous questions related to the che...

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Citations by journals

	2 4 6 8 10
Physical Review B	Physical Review B, 10, 9.43% Physical Review B 10 publications, 9.43%
Chemistry of Materials	Chemistry of Materials, 8, 7.55% Chemistry of Materials 8 publications, 7.55%
npj Computational Materials	npj Computational Materials, 4, 3.77% npj Computational Materials 4 publications, 3.77%
Journal of Materials Chemistry A	Journal of Materials Chemistry A, 4, 3.77% Journal of Materials Chemistry A 4 publications, 3.77%
Physical Review Materials	Physical Review Materials, 3, 2.83% Physical Review Materials 3 publications, 2.83%
Journal of Materials Chemistry C	Journal of Materials Chemistry C, 3, 2.83% Journal of Materials Chemistry C 3 publications, 2.83%
Advanced Science	Advanced Science, 2, 1.89% Advanced Science 2 publications, 1.89%
Applied Physics Letters	Applied Physics Letters, 2, 1.89% Applied Physics Letters 2 publications, 1.89%
Electrochemistry	Electrochemistry, 2, 1.89% Electrochemistry 2 publications, 1.89%
Chemical Communications	Chemical Communications, 2, 1.89% Chemical Communications 2 publications, 1.89%
Scientific Reports	Scientific Reports, 2, 1.89% Scientific Reports 2 publications, 1.89%
Nature Materials	Nature Materials, 2, 1.89% Nature Materials 2 publications, 1.89%
Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes	Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes, 2, 1.89% Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes 2 publications, 1.89%
Journal of Physics Condensed Matter	Journal of Physics Condensed Matter, 2, 1.89% Journal of Physics Condensed Matter 2 publications, 1.89%
ACS Applied Electronic Materials	ACS Applied Electronic Materials, 2, 1.89% ACS Applied Electronic Materials 2 publications, 1.89%
Zeitschrift fur Anorganische und Allgemeine Chemie	Zeitschrift fur Anorganische und Allgemeine Chemie, 2, 1.89% Zeitschrift fur Anorganische und Allgemeine Chemie 2 publications, 1.89%
Journal of the American Chemical Society	Journal of the American Chemical Society, 2, 1.89% Journal of the American Chemical Society 2 publications, 1.89%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 2, 1.89% Physical Chemistry Chemical Physics 2 publications, 1.89%
Science	Science, 2, 1.89% Science 2 publications, 1.89%
Springer Series in Materials Science	Springer Series in Materials Science, 2, 1.89% Springer Series in Materials Science 2 publications, 1.89%
International Journal of Quantum Chemistry	International Journal of Quantum Chemistry, 2, 1.89% International Journal of Quantum Chemistry 2 publications, 1.89%
Physica B: Condensed Matter	Physica B: Condensed Matter, 2, 1.89% Physica B: Condensed Matter 2 publications, 1.89%
APL Materials	APL Materials, 1, 0.94% APL Materials 1 publication, 0.94%
Journal of Applied Physics	Journal of Applied Physics, 1, 0.94% Journal of Applied Physics 1 publication, 0.94%
Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films	Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films, 1, 0.94% Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films 1 publication, 0.94%
ACS Omega	ACS Omega, 1, 0.94% ACS Omega 1 publication, 0.94%
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences	Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 1, 0.94% Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 1 publication, 0.94%
Nanomaterials	Nanomaterials, 1, 0.94% Nanomaterials 1 publication, 0.94%
Nature Communications	Nature Communications, 1, 0.94% Nature Communications 1 publication, 0.94%
npj 2D Materials and Applications	npj 2D Materials and Applications, 1, 0.94% npj 2D Materials and Applications 1 publication, 0.94%
	2 4 6 8 10

Citations by publishers

	2 4 6 8 10 12 14 16
American Chemical Society (ACS)	American Chemical Society (ACS), 15, 14.15% American Chemical Society (ACS) 15 publications, 14.15%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 15, 14.15% Royal Society of Chemistry (RSC) 15 publications, 14.15%
Wiley	Wiley, 13, 12.26% Wiley 13 publications, 12.26%
American Physical Society (APS)	American Physical Society (APS), 13, 12.26% American Physical Society (APS) 13 publications, 12.26%
Springer Nature	Springer Nature, 13, 12.26% Springer Nature 13 publications, 12.26%
Elsevier	Elsevier, 9, 8.49% Elsevier 9 publications, 8.49%
IOP Publishing	IOP Publishing, 6, 5.66% IOP Publishing 6 publications, 5.66%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 5, 4.72% American Institute of Physics (AIP) 5 publications, 4.72%
Japan Society of Applied Physics	Japan Society of Applied Physics, 3, 2.83% Japan Society of Applied Physics 3 publications, 2.83%
American Association for the Advancement of Science (AAAS)	American Association for the Advancement of Science (AAAS), 3, 2.83% American Association for the Advancement of Science (AAAS) 3 publications, 2.83%
The Electrochemical Society of Japan	The Electrochemical Society of Japan, 2, 1.89% The Electrochemical Society of Japan 2 publications, 1.89%
American Vacuum Society	American Vacuum Society, 1, 0.94% American Vacuum Society 1 publication, 0.94%
The Royal Society	The Royal Society, 1, 0.94% The Royal Society 1 publication, 0.94%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 0.94% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 0.94%
Public Library of Science (PLoS)	Public Library of Science (PLoS), 1, 0.94% Public Library of Science (PLoS) 1 publication, 0.94%
Taylor & Francis	Taylor & Francis, 1, 0.94% Taylor & Francis 1 publication, 0.94%
Proceedings of the National Academy of Sciences (PNAS)	Proceedings of the National Academy of Sciences (PNAS), 1, 0.94% Proceedings of the National Academy of Sciences (PNAS) 1 publication, 0.94%
Annual Reviews	Annual Reviews, 1, 0.94% Annual Reviews 1 publication, 0.94%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 0.94% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 0.94%
	2 4 6 8 10 12 14 16

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Sarmiento-Pérez R. et al. Prediction of Stable Nitride Perovskites // Chemistry of Materials. 2015. Vol. 27. No. 17. pp. 5957-5963.

GOST all authors (up to 50) Copy

Sarmiento-Pérez R., Cerqueira T. F. T., Körbel S., Botti S., Palheiros Marques M. Prediction of Stable Nitride Perovskites // Chemistry of Materials. 2015. Vol. 27. No. 17. pp. 5957-5963.

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TY - JOUR

DO - 10.1021/acs.chemmater.5b02026

UR - https://doi.org/10.1021/acs.chemmater.5b02026

TI - Prediction of Stable Nitride Perovskites

T2 - Chemistry of Materials

AU - Sarmiento-Pérez, Rafael

AU - Cerqueira, Tiago F T

AU - Körbel, Sabine

AU - Botti, Silvana

AU - Palheiros Marques, Miguel

PY - 2015

DA - 2015/08/25 00:00:00

PB - American Chemical Society (ACS)

SP - 5957-5963

IS - 17

VL - 27

SN - 0897-4756

SN - 1520-5002

ER -

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BibTex Copy

@article{2015_Sarmiento-Pérez,

author = {Rafael Sarmiento-Pérez and Tiago F T Cerqueira and Sabine Körbel and Silvana Botti and Miguel Palheiros Marques},

title = {Prediction of Stable Nitride Perovskites},

journal = {Chemistry of Materials},

year = {2015},

volume = {27},

publisher = {American Chemical Society (ACS)},

month = {aug},

url = {https://doi.org/10.1021/acs.chemmater.5b02026},

number = {17},

pages = {5957--5963},

doi = {10.1021/acs.chemmater.5b02026}

}

MLA

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MLA Copy

Sarmiento-Pérez, Rafael, et al. “Prediction of Stable Nitride Perovskites.” Chemistry of Materials, vol. 27, no. 17, Aug. 2015, pp. 5957-5963. https://doi.org/10.1021/acs.chemmater.5b02026.

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Publisher

American Chemical Society (ACS)

Journal

Chemistry of Materials

Quartile SCImago

Quartile WOS

Impact factor

8.6

ISSN

08974756 (Print)
15205002 (Electronic)