Half-metallic magnetism in Ti3Co5-xFexB2

Pathak, Rohit; Ahamed, Imran; Zhang, W. Y.; Vallopilly, Shah; Sellmyer, D. J.; Skomski, Ralph; Kashyap, Arti

doi:10.1063/1.4976302

Title: Half-metallic magnetism in Ti3Co5-xFexB2

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Abstract

Here, bulk alloys and thin films of Fe-substituted Ti₃Co₅B₂ have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti₃Co₅B₂, Ti₃Co₄FeB₂ and Ti₃CoFe₄B₂, whereas Ti₃Fe₅B₂ is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti₃CoFe₄B₂, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti₃Co₅B₂ may be linked to the emerging half-metallicity due to Fe substitution.

Authors:

^[1]; Ahamed, Imran ^[1]; Zhang, W. Y. ^[2]; Vallopilly, Shah ^[2]; Sellmyer, D. J. ^[2]; Skomski, Ralph ^[2]; Kashyap, Arti ^[1]

School of Basic Sciences, Indian Institute of Technology, Mandi 175001, Himachal Pradesh, India
Nebraska Center for Materials and Nanoscience and Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588, USA

Publication Date:: Wed Feb 08 00:00:00 EST 2017

Research Org.:: Univ. of Nebraska, Lincoln, NE (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

OSTI Identifier:: 1349348

Alternate Identifier(s):: OSTI ID: 1393510; OSTI ID: 1421274

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Published Article

Journal Name:: AIP Advances

Additional Journal Information:: Journal Name: AIP Advances Journal Volume: 7 Journal Issue: 5; Journal ID: ISSN 2158-3226

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Magnetic anisotropy; Magnetic films; Lattice constants; Ferromagnetic materials; Magnetic moments

Citation Formats


                    Pathak, Rohit, Ahamed, Imran, Zhang, W. Y., Vallopilly, Shah, Sellmyer, D. J., Skomski, Ralph, and Kashyap, Arti. Half-metallic magnetism in Ti3Co5-xFexB2.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4976302.

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                    Pathak, Rohit, Ahamed, Imran, Zhang, W. Y., Vallopilly, Shah, Sellmyer, D. J., Skomski, Ralph, & Kashyap, Arti. Half-metallic magnetism in Ti3Co5-xFexB2.  United States.  https://doi.org/10.1063/1.4976302

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                    Pathak, Rohit, Ahamed, Imran, Zhang, W. Y., Vallopilly, Shah, Sellmyer, D. J., Skomski, Ralph, and Kashyap, Arti. Wed .  
"Half-metallic magnetism in Ti3Co5-xFexB2".  United States.  https://doi.org/10.1063/1.4976302.

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@article{osti_1349348,

  title        = {Half-metallic magnetism in Ti3Co5-xFexB2},

  author       = {Pathak, Rohit and Ahamed, Imran and Zhang, W. Y. and Vallopilly, Shah and Sellmyer, D. J. and Skomski, Ralph and Kashyap, Arti},

  abstractNote = {Here, bulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti3Co5B2, Ti3Co4FeB2 and Ti3CoFe4B2, whereas Ti3Fe5B2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti3CoFe4B2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti3Co5B2 may be linked to the emerging half-metallicity due to Fe substitution.},

  doi          = {10.1063/1.4976302},

  journal      = {AIP Advances},

  number       = 5,

  volume       = 7,

  place        = {United States},

  year         = {Wed Feb 08 00:00:00 EST 2017},

  month        = {Wed Feb 08 00:00:00 EST 2017}

}

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