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Title: Half-metallic magnetism in Ti 3Co 5-xFe xB 2

Abstract

Here, bulk alloys and thin films of Fe-substituted Ti 3Co 5B 2 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 Ti 3Co 5B 2, Ti 3Co 4FeB 2 and Ti 3CoFe 4B 2, whereas Ti 3Fe 5B 2 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 Ti 3CoFe 4B 2, 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 Ti 3Co 5B 2 may be linked to the emerging half-metallicity due to Fe substitution.

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [2];  [2];  [1]
  1. Indian Institute of Technology, Himachal Pradesh (India)
  2. Univ. of Nebraska, Lincoln, NE (United States)
Publication Date:
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)
OSTI Identifier:
1349348
Alternate Identifier(s):
OSTI ID: 1393510; OSTI ID: 1421274
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Published Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 7; Journal Issue: 5; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
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.
Pathak, Rohit, Ahamed, Imran, Zhang, W. Y., Vallopilly, Shah, Sellmyer, D. J., Skomski, Ralph, & Kashyap, Arti. Half-metallic magnetism in Ti3Co5-xFexB2. United States. doi:10.1063/1.4976302.
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. doi:10.1063/1.4976302.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4976302

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