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Title: High-throughput computational discovery of In 2Mn 2O 7 as a high Curie temperature ferromagnetic semiconductor for spintronics

Abstract

Materials combining strong ferromagnetism and good semiconducting properties are highly desirable for spintronic applications (e.g., in spin-filtering devices). In this work, we conduct a search for concentrated ferromagnetic semiconductors through high-throughput computational screening. Our screening reveals the limited availability of semiconductors combining ferromagnetism and a low effective mass. We identify the manganese pyrochlore oxide In 2Mn 2O 7 as especially promising for spin transport as it combines low electron effective mass (0.29 m 0), a large exchange splitting of the conduction band (1.1 eV), stability in air, and a Curie temperature (about 130 K) among the highest of concentrated ferromagnetic semiconductors. We rationalise the high performance of In 2Mn 2O 7 by the unique combination of a pyrochlore lattice favouring ferromagnetism with an adequate alignment of O–2p, Mn–3d, and In–5s forming a dispersive conduction band while enhancing the Curie temperature.

Authors:
 [1]; ORCiD logo [1];  [2]; ORCiD logo [1];  [1]
  1. Univ. catholique de Louvain, Louvain-la-Neuve (Belgium)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1577942
Report Number(s):
LLNL-JRNL-792284
Journal ID: ISSN 2057-3960; 990466
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Chen, Wei, George, Janine, Varley, Joel B., Rignanese, Gian -Marco, and Hautier, Geoffroy. High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. United States: N. p., 2019. Web. doi:10.1038/s41524-019-0208-x.
Chen, Wei, George, Janine, Varley, Joel B., Rignanese, Gian -Marco, & Hautier, Geoffroy. High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics. United States. doi:10.1038/s41524-019-0208-x.
Chen, Wei, George, Janine, Varley, Joel B., Rignanese, Gian -Marco, and Hautier, Geoffroy. Thu . "High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics". United States. doi:10.1038/s41524-019-0208-x. https://www.osti.gov/servlets/purl/1577942.
@article{osti_1577942,
title = {High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics},
author = {Chen, Wei and George, Janine and Varley, Joel B. and Rignanese, Gian -Marco and Hautier, Geoffroy},
abstractNote = {Materials combining strong ferromagnetism and good semiconducting properties are highly desirable for spintronic applications (e.g., in spin-filtering devices). In this work, we conduct a search for concentrated ferromagnetic semiconductors through high-throughput computational screening. Our screening reveals the limited availability of semiconductors combining ferromagnetism and a low effective mass. We identify the manganese pyrochlore oxide In2Mn2O7 as especially promising for spin transport as it combines low electron effective mass (0.29 m0), a large exchange splitting of the conduction band (1.1 eV), stability in air, and a Curie temperature (about 130 K) among the highest of concentrated ferromagnetic semiconductors. We rationalise the high performance of In2Mn2O7 by the unique combination of a pyrochlore lattice favouring ferromagnetism with an adequate alignment of O–2p, Mn–3d, and In–5s forming a dispersive conduction band while enhancing the Curie temperature.},
doi = {10.1038/s41524-019-0208-x},
journal = {npj Computational Materials},
number = 1,
volume = 5,
place = {United States},
year = {2019},
month = {7}
}

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