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

Ucar, Huseyin; Choudhary, Renu; Paudyal, Durga

doi:10.1016/j.jallcom.2020.155263

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

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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 »« less

Authors:: Ucar, Huseyin; Choudhary, Renu; Paudyal, Durga

Publication Date:: 2020-09-01

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.  doi:10.1016/j.jallcom.2020.155263.

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                    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

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                    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.

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@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}

}

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