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Title: Substitutional and interstitial doping in LaCo5 system for the development of hard magnetic properties: A first principles study

Abstract

We investigate here the changes in the electronic structure at the transition metal sites of the RE-TM5 structure (RE = Rare Earth, TM = Transition Metal) while doping the interstitial sites with nitrogen. LaCo5 compound is taken as the baseline compound owing to its critically needed intrinsic magnetic properties such as magneto-crystalline anisotropy energy (MAE) of ≈5 meV/fu [1] due to the contributions from the cobalt network. In addition, because of the lack of 4f electrons in lanthanum, complications originating from the treatment of the 4f localized electrons are absent in this compound; making it an ideal reference material to all the isostructural RE-TM5 compounds. Addition of nitrogen is shown to reduce the local spin moments of the nearest TM due to the hybridization present between N-2p states and the TM-3d states. More importantly, we showed here how a planar anisotropy becomes a strong uniaxial anisotropy after the addition of nitrogen into LaCo2Fe3 and LaCo2Mn3, and linked this transformation to the band structure changes after nitrogenation. Effect of nitrogen in Sm2Fe17 and NdFe12 is already known, in that, it increases the Curie temperature, and induces a strong magnetic anisotropy for both compounds. In this study we show that similar trendsmore » can be observed in RM-TM5 type compounds providing a challenge for experimentalists to realize these compositions through appropriate synthesis. Future studies will be conducted to understand whether the additions of nitrogen may induce a structural transformation from 1–5 into 2-12 or 2-17 type intermetallics.« less

Authors:
; ;
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1618181
Alternate Identifier(s):
OSTI ID: 1630109
Report Number(s):
IS-J-10-217
Journal ID: ISSN 0925-8388; S0925838820316261; 155263; PII: S0925838820316261
Grant/Contract Number:  
DE-AC02-07CH11358
Resource Type:
Published Article
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Name: Journal of Alloys and Compounds Journal Volume: 836 Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English
Subject:
36 MATERIALS SCIENCE; Density functional theory; Permanent magnets; Magnetocrystalline anisotropy; Rare-earths

Citation Formats

Ucar, Huseyin, Choudhary, Renu, and Paudyal, Durga. Substitutional and interstitial doping in LaCo5 system for the development of hard magnetic properties: A first principles study. Netherlands: N. p., 2020. Web. https://doi.org/10.1016/j.jallcom.2020.155263.
Ucar, Huseyin, Choudhary, Renu, & Paudyal, Durga. Substitutional and interstitial doping in LaCo5 system for the development of hard magnetic properties: A first principles study. Netherlands. https://doi.org/10.1016/j.jallcom.2020.155263
Ucar, Huseyin, Choudhary, Renu, and Paudyal, Durga. Tue . "Substitutional and interstitial doping in LaCo5 system for the development of hard magnetic properties: A first principles study". Netherlands. https://doi.org/10.1016/j.jallcom.2020.155263.
@article{osti_1618181,
title = {Substitutional and interstitial doping in LaCo5 system for the development of hard magnetic properties: A first principles study},
author = {Ucar, Huseyin and Choudhary, Renu and Paudyal, Durga},
abstractNote = {We investigate here the changes in the electronic structure at the transition metal sites of the RE-TM5 structure (RE = Rare Earth, TM = Transition Metal) while doping the interstitial sites with nitrogen. LaCo5 compound is taken as the baseline compound owing to its critically needed intrinsic magnetic properties such as magneto-crystalline anisotropy energy (MAE) of ≈5 meV/fu [1] due to the contributions from the cobalt network. In addition, because of the lack of 4f electrons in lanthanum, complications originating from the treatment of the 4f localized electrons are absent in this compound; making it an ideal reference material to all the isostructural RE-TM5 compounds. Addition of nitrogen is shown to reduce the local spin moments of the nearest TM due to the hybridization present between N-2p states and the TM-3d states. More importantly, we showed here how a planar anisotropy becomes a strong uniaxial anisotropy after the addition of nitrogen into LaCo2Fe3 and LaCo2Mn3, and linked this transformation to the band structure changes after nitrogenation. Effect of nitrogen in Sm2Fe17 and NdFe12 is already known, in that, it increases the Curie temperature, and induces a strong magnetic anisotropy for both compounds. In this study we show that similar trends can be observed in RM-TM5 type compounds providing a challenge for experimentalists to realize these compositions through appropriate synthesis. Future studies will be conducted to understand whether the additions of nitrogen may induce a structural transformation from 1–5 into 2-12 or 2-17 type intermetallics.},
doi = {10.1016/j.jallcom.2020.155263},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 836,
place = {Netherlands},
year = {2020},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.jallcom.2020.155263

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