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Title: Tunable dimensional crossover and magnetocrystalline anisotropy in Fe 2 P -based alloys

Electronic structure calculations are used to examine the magnetic properties of Fe 2P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe 2P develops a pronounced two-dimensional character due to the suppression of the magnetization in one of the sublattices, but the interlayer coupling is very sensitive to band filling and structural distortions. This feature suggests a natural explanation of the observed sharp enhancement of the Curie temperature by alloying with multiple elements, such as Co, Ni, Si, and B. The magnetocrystalline anisotropy is also tunable by electron doping, reaching a maximum near the electron count of pure Fe 2P. These findings enable the optimization of the alloy content, suggesting co-alloying of Fe 2P with Co (or Ni) and Si as a strategy for maximizing the magnetocrystalline anisotropy at and above room temperature.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [1]
  1. Univ. of Nebraska, Lincoln, NE (United States). Dept. of Physics and Astronomy, Nebraska Center for Materials and Nanoscience
  2. Ames Lab., Ames, IA (United States)
  3. Kings College, London (United Kingdom)
Publication Date:
Report Number(s):
IS-J-9528
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1800855
Grant/Contract Number:
DMR-1308751; DMR-1609776; AC02-07CH11358; EP/M011631/1
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1415797
Alternate Identifier(s):
OSTI ID: 1399065

Zhuravlev, I. A., Antropov, V. P., Vishina, A., van Schilfgaarde, M., and Belashchenko, K. D.. Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys. United States: N. p., Web. doi:10.1103/PhysRevMaterials.1.051401.
Zhuravlev, I. A., Antropov, V. P., Vishina, A., van Schilfgaarde, M., & Belashchenko, K. D.. Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys. United States. doi:10.1103/PhysRevMaterials.1.051401.
Zhuravlev, I. A., Antropov, V. P., Vishina, A., van Schilfgaarde, M., and Belashchenko, K. D.. 2017. "Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys". United States. doi:10.1103/PhysRevMaterials.1.051401. https://www.osti.gov/servlets/purl/1415797.
@article{osti_1415797,
title = {Tunable dimensional crossover and magnetocrystalline anisotropy in Fe2P -based alloys},
author = {Zhuravlev, I. A. and Antropov, V. P. and Vishina, A. and van Schilfgaarde, M. and Belashchenko, K. D.},
abstractNote = {Electronic structure calculations are used to examine the magnetic properties of Fe2P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe2P develops a pronounced two-dimensional character due to the suppression of the magnetization in one of the sublattices, but the interlayer coupling is very sensitive to band filling and structural distortions. This feature suggests a natural explanation of the observed sharp enhancement of the Curie temperature by alloying with multiple elements, such as Co, Ni, Si, and B. The magnetocrystalline anisotropy is also tunable by electron doping, reaching a maximum near the electron count of pure Fe2P. These findings enable the optimization of the alloy content, suggesting co-alloying of Fe2P with Co (or Ni) and Si as a strategy for maximizing the magnetocrystalline anisotropy at and above room temperature.},
doi = {10.1103/PhysRevMaterials.1.051401},
journal = {Physical Review Materials},
number = 5,
volume = 1,
place = {United States},
year = {2017},
month = {10}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996