First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy
Abstract
Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn{sub 2}FeAs full-Heusler alloy have been investigated in detail. The Hg{sub 2}CuTi-type Mn{sub 2}FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn{sub 2}FeAs applying in the future spintronics field. - Graphical abstract: The d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.▪ - Highlights: • The electronic structure and magnetic properties of Mn{sub 2}FeAs full-Heusler alloy were studied. • A total magnetic moment of 3μ{sub B} was obtained for Mn{sub 2}FeAs alloy, following the SP rule M{sub t}=Z{sub t}−24. • The origin of ferrimagnetism and half-metallic character in Mn{sub 2}FeAs were discussed.
- Authors:
-
- Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China)
- National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China)
- Publication Date:
- OSTI Identifier:
- 22475569
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Solid State Chemistry
- Additional Journal Information:
- Journal Volume: 225; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; ELECTRONIC STRUCTURE; EV RANGE; FERMI LEVEL; FERRIMAGNETISM; HEUSLER ALLOYS; IRON ARSENIDES; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE BASE ALLOYS; MANGANESE COMPOUNDS; SPIN; SPIN ORIENTATION; VARIATIONAL METHODS
Citation Formats
Qi, Santao, Zhang, Chuan-Hui, Chen, Bao, Shen, Jiang, Chen, Nanxian, and Department of Physics, Tsinghua University, Beijing 100084. First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy. United States: N. p., 2015.
Web. doi:10.1016/J.JSSC.2014.11.026.
Qi, Santao, Zhang, Chuan-Hui, Chen, Bao, Shen, Jiang, Chen, Nanxian, & Department of Physics, Tsinghua University, Beijing 100084. First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy. United States. https://doi.org/10.1016/J.JSSC.2014.11.026
Qi, Santao, Zhang, Chuan-Hui, Chen, Bao, Shen, Jiang, Chen, Nanxian, and Department of Physics, Tsinghua University, Beijing 100084. 2015.
"First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy". United States. https://doi.org/10.1016/J.JSSC.2014.11.026.
@article{osti_22475569,
title = {First-principles study on the ferrimagnetic half-metallic Mn{sub 2}FeAs alloy},
author = {Qi, Santao and Zhang, Chuan-Hui and Chen, Bao and Shen, Jiang and Chen, Nanxian and Department of Physics, Tsinghua University, Beijing 100084},
abstractNote = {Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn{sub 2}FeAs full-Heusler alloy have been investigated in detail. The Hg{sub 2}CuTi-type Mn{sub 2}FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn{sub 2}FeAs applying in the future spintronics field. - Graphical abstract: The d orbitals of Mn and Fe atoms split into multi-degenerated levels which create new bonding and nonbonding states. These exchange splitting shift the Fermi level to origin band gap.▪ - Highlights: • The electronic structure and magnetic properties of Mn{sub 2}FeAs full-Heusler alloy were studied. • A total magnetic moment of 3μ{sub B} was obtained for Mn{sub 2}FeAs alloy, following the SP rule M{sub t}=Z{sub t}−24. • The origin of ferrimagnetism and half-metallic character in Mn{sub 2}FeAs were discussed.},
doi = {10.1016/J.JSSC.2014.11.026},
url = {https://www.osti.gov/biblio/22475569},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 225,
place = {United States},
year = {Fri May 15 00:00:00 EDT 2015},
month = {Fri May 15 00:00:00 EDT 2015}
}