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High-Throughput Screening of Magnetic Antiperovskites

Singh, Harish K. and Zhang, Zeying and Opahle, Ingo and Ohmer, Dominik and Yao, Yugui and Zhang, Hongbin (2018):
High-Throughput Screening of Magnetic Antiperovskites.
In: Chemistry of Materials, American Chemical Society Pubications, pp. 6983-6991, 30, (20), ISSN 0897-4756,
DOI: 10.1021/acs.chemmater.8b01618,
[Online-Edition: https://doi.org/10.1021/acs.chemmater.8b01618],
[Article]

Abstract

Like perovskite materials, antiperovskites display many intriguing physical properties. In this work, we carried out high-throughput density functional theory calculations to evaluate the stability of magnetic antiperovskite compounds. We screened 630 cubic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi except noble gases and 4f rare-earth metals) in order to validate the experimentally known phases and to predict novel systems. Thermodynamical, mechanical, and dynamical stabilities are considered, which are obtained by evaluating the formation energy with convex hull, elastic constants, and phonon dispersion, respectively. Eleven antiperovskites so far not reported in the ICSD database fulfill all the already-mentioned stability criteria, suggesting that their synthesis as bulk phases is likely. A softening of the already-mentioned stability criteria results in more than 50 potentially new materials, where synthesis as thin film or in related structures may be possible. The chemical trends in the stability are analyzed on the basis of the crystal orbital Hamilton population.

Item Type: Article
Erschienen: 2018
Creators: Singh, Harish K. and Zhang, Zeying and Opahle, Ingo and Ohmer, Dominik and Yao, Yugui and Zhang, Hongbin
Title: High-Throughput Screening of Magnetic Antiperovskites
Language: English
Abstract:

Like perovskite materials, antiperovskites display many intriguing physical properties. In this work, we carried out high-throughput density functional theory calculations to evaluate the stability of magnetic antiperovskite compounds. We screened 630 cubic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi except noble gases and 4f rare-earth metals) in order to validate the experimentally known phases and to predict novel systems. Thermodynamical, mechanical, and dynamical stabilities are considered, which are obtained by evaluating the formation energy with convex hull, elastic constants, and phonon dispersion, respectively. Eleven antiperovskites so far not reported in the ICSD database fulfill all the already-mentioned stability criteria, suggesting that their synthesis as bulk phases is likely. A softening of the already-mentioned stability criteria results in more than 50 potentially new materials, where synthesis as thin film or in related structures may be possible. The chemical trends in the stability are analyzed on the basis of the crystal orbital Hamilton population.

Journal or Publication Title: Chemistry of Materials
Volume: 30
Number: 20
Publisher: American Chemical Society Pubications
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 12 Dec 2018 10:13
DOI: 10.1021/acs.chemmater.8b01618
Official URL: https://doi.org/10.1021/acs.chemmater.8b01618
Funders: The authors acknowledge support from the NOVAMAG project, under Grant Agreement No. 686056, EU Horizon 2020 Framework Programme, and also the LOEWE project RESPONSE funded by the Ministry of HMWK of the Hessen state., Z. Zhang and Y. Yao acknowledge the financial support from the NSF of China Grant No 11734003. Zeying also thanks the financial support from the Chinese scholarship council (CSC).
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