Thermomagnetic properties of rare-earth replacement critical magnetic materials from DFT calculation: MnBi and MnSb

Soo Kyung Kim; Dongsheng Li; Moe A. Khaleel; Kim F. Ferris; Hamid Garmestani

doi:10.1142/S2047684112500364

Thermomagnetic properties of rare-earth replacement critical magnetic materials from DFT calculation: MnBi and MnSb

Soo Kyung Kim, Dongsheng Li, Moe A. Khaleel, Kim F. Ferris, Hamid Garmestani

National Security Sciences Directorate

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

MnBi has gained much attention as a replacement for critical rare earth magnetic material not only due to its strong magnetization and coercive power, but also because of its capability to retain magnetization at elevated temperatures while most other compounds decline. To investigate the origin of this temperature dependence, we have performed a series of first principles electronic structure calculations on the thermomagnetic properties of MnBi and compared it with MnSb, another ferromagnetic material with a strong magnetic energy product, same crystal structure at room temperature and similar Curie temperature. Three structural phases were considered in this study: NiAs-type (B8₁), MnP-type (B31) and a zincblende-type (B3) structures. Calculated magnetizations demonstrated structural effects on temperature dependent magnetization. For the same NiAs-type structure, MnBi has a monotonic increase in magnetization with increasing temperature while MnSb decreases. In the other two structures, magnetization in MnBi and MnSb are much less sensitive to temperature. Results from this study suggest a structural design rule for the development of new MnBi related materials.

Original language	English
Article number	1250036
Journal	International Journal of Computational Materials Science and Engineering
Volume	1
Issue number	4
DOIs	https://doi.org/10.1142/S2047684112500364
State	Published - Dec 1 2012

Funding

The authors would like to acknowledge supportive discussions with Dr. Samuel Trickey and Dr. Travis Sjostrom from the Department of Physics at University of Florida, and their open dialog on temperature effects on electronic structure. KFF gratefully acknowledges support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, and Vehicles Technologies Program: Materials Informatics for ICME Cyberinfrastructure and the US Department of Homeland Security, Domestic Nuclear Detection Office, under competitively awarded contract/IAA HSHQDC-08-X-00872 for the preparation of this manuscript.

Keywords

electronic structure
Magnetism
MnBi
rare-earth replacement
temperature dependence

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title = "Thermomagnetic properties of rare-earth replacement critical magnetic materials from DFT calculation: MnBi and MnSb",

abstract = "MnBi has gained much attention as a replacement for critical rare earth magnetic material not only due to its strong magnetization and coercive power, but also because of its capability to retain magnetization at elevated temperatures while most other compounds decline. To investigate the origin of this temperature dependence, we have performed a series of first principles electronic structure calculations on the thermomagnetic properties of MnBi and compared it with MnSb, another ferromagnetic material with a strong magnetic energy product, same crystal structure at room temperature and similar Curie temperature. Three structural phases were considered in this study: NiAs-type (B81), MnP-type (B31) and a zincblende-type (B3) structures. Calculated magnetizations demonstrated structural effects on temperature dependent magnetization. For the same NiAs-type structure, MnBi has a monotonic increase in magnetization with increasing temperature while MnSb decreases. In the other two structures, magnetization in MnBi and MnSb are much less sensitive to temperature. Results from this study suggest a structural design rule for the development of new MnBi related materials.",

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AU - Kim, Soo Kyung

AU - Li, Dongsheng

AU - Khaleel, Moe A.

AU - Ferris, Kim F.

AU - Garmestani, Hamid

PY - 2012/12/1

Y1 - 2012/12/1

N2 - MnBi has gained much attention as a replacement for critical rare earth magnetic material not only due to its strong magnetization and coercive power, but also because of its capability to retain magnetization at elevated temperatures while most other compounds decline. To investigate the origin of this temperature dependence, we have performed a series of first principles electronic structure calculations on the thermomagnetic properties of MnBi and compared it with MnSb, another ferromagnetic material with a strong magnetic energy product, same crystal structure at room temperature and similar Curie temperature. Three structural phases were considered in this study: NiAs-type (B81), MnP-type (B31) and a zincblende-type (B3) structures. Calculated magnetizations demonstrated structural effects on temperature dependent magnetization. For the same NiAs-type structure, MnBi has a monotonic increase in magnetization with increasing temperature while MnSb decreases. In the other two structures, magnetization in MnBi and MnSb are much less sensitive to temperature. Results from this study suggest a structural design rule for the development of new MnBi related materials.

AB - MnBi has gained much attention as a replacement for critical rare earth magnetic material not only due to its strong magnetization and coercive power, but also because of its capability to retain magnetization at elevated temperatures while most other compounds decline. To investigate the origin of this temperature dependence, we have performed a series of first principles electronic structure calculations on the thermomagnetic properties of MnBi and compared it with MnSb, another ferromagnetic material with a strong magnetic energy product, same crystal structure at room temperature and similar Curie temperature. Three structural phases were considered in this study: NiAs-type (B81), MnP-type (B31) and a zincblende-type (B3) structures. Calculated magnetizations demonstrated structural effects on temperature dependent magnetization. For the same NiAs-type structure, MnBi has a monotonic increase in magnetization with increasing temperature while MnSb decreases. In the other two structures, magnetization in MnBi and MnSb are much less sensitive to temperature. Results from this study suggest a structural design rule for the development of new MnBi related materials.

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Thermomagnetic properties of rare-earth replacement critical magnetic materials from DFT calculation: MnBi and MnSb

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