Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]
Abstract
Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$$_{2}$$Si$$_{2}$$' (122) structure -- isostructural and containing elements common with Fe pnictide-based superconductors -- can exhibit HMFM. Here we use $ab$ $initio$ density-functional theory calculations to understand the onset of half-metallicity in this family of materials and explain the appearance of ferromagnetism at a quantum critical point. We also predict new candidate materials with HMFM and high Curie temperatures through A-site alloying.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy NanoScience Institute at Berkeley, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1398513
- Alternate Identifier(s):
- OSTI ID: 1389680
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 1; Journal Issue: 4; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Griffin, Sinead M., and Neaton, Jeffrey B. Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]. United States: N. p., 2017.
Web. doi:10.1103/PhysRevMaterials.1.044401.
Griffin, Sinead M., & Neaton, Jeffrey B. Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]. United States. https://doi.org/10.1103/PhysRevMaterials.1.044401
Griffin, Sinead M., and Neaton, Jeffrey B. Tue .
"Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]". United States. https://doi.org/10.1103/PhysRevMaterials.1.044401. https://www.osti.gov/servlets/purl/1398513.
@article{osti_1398513,
title = {Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]},
author = {Griffin, Sinead M. and Neaton, Jeffrey B.},
abstractNote = {Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and containing elements common with Fe pnictide-based superconductors -- can exhibit HMFM. Here we use $ab$ $initio$ density-functional theory calculations to understand the onset of half-metallicity in this family of materials and explain the appearance of ferromagnetism at a quantum critical point. We also predict new candidate materials with HMFM and high Curie temperatures through A-site alloying.},
doi = {10.1103/PhysRevMaterials.1.044401},
journal = {Physical Review Materials},
number = 4,
volume = 1,
place = {United States},
year = {Tue Sep 12 00:00:00 EDT 2017},
month = {Tue Sep 12 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 11 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
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
Half-metallic ferromagnetism: Example of CrO[sub 2] (invited)
journal, January 2002
- Coey, J. M. D.; Venkatesan, M.
- Journal of Applied Physics, Vol. 91, Issue 10
New Class of Materials: Half-Metallic Ferromagnets
journal, June 1983
- de Groot, R. A.; Mueller, F. M.; Engen, P. G. van
- Physical Review Letters, Vol. 50, Issue 25
Direct evidence for a half-metallic ferromagnet
journal, April 1998
- Park, J. -H.; Vescovo, E.; Kim, H. -J.
- Nature, Vol. 392, Issue 6678
First-principles evidence of Mn moment canting in hole-doped
journal, February 2014
- Glasbrenner, J. K.; Mazin, I. I.
- Physical Review B, Vol. 89, Issue 6
Fermi-surface collapse and dynamical scaling near a quantum-critical point
journal, July 2010
- Friedemann, S.; Oeschler, N.; Wirth, S.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 33
Ferromagnetic quantum critical point induced by dimer-breaking in SrCo2(Ge1−xPx)2
journal, January 2011
- Jia, Shuang; Jiramongkolchai, Pawina; Suchomel, M. R.
- Nature Physics, Vol. 7, Issue 3
Magnetic order in from neutron diffraction measurements
journal, September 2009
- Singh, Yogesh; Green, M. A.; Huang, Q.
- Physical Review B, Vol. 80, Issue 10
New diluted ferromagnetic semiconductor with Curie temperature up to 180 K and isostructural to the ‘122’ iron-based superconductors
journal, February 2013
- Zhao, K.; Deng, Z.; Wang, X. C.
- Nature Communications, Vol. 4, Issue 1
Structural, magnetic and superconducting phase transitions in CaFe2As2 under ambient and applied pressure
journal, May 2009
- Canfield, P. C.; Bud’ko, S. L.; Ni, N.
- Physica C: Superconductivity, Vol. 469, Issue 9-12
Ab initio molecular dynamics for open-shell transition metals
journal, November 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 48, Issue 17
Local structures of III-V diluted magnetic semiconductors studied using extended x-ray-absorption fine structure
journal, July 1998
- Shioda, R.; Ando, K.; Hayashi, T.
- Physical Review B, Vol. 58, Issue 3
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Spintronics
journal, August 2010
- Bader, S. D.; Parkin, S. S. P.
- Annual Review of Condensed Matter Physics, Vol. 1, Issue 1
Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in
journal, July 2013
- Pandey, Abhishek; Ueland, B. G.; Yeninas, S.
- Physical Review Letters, Vol. 111, Issue 4
Iron-Based Layered Superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K
journal, March 2008
- Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro
- Journal of the American Chemical Society, Vol. 130, Issue 11
Pressure-induced Transition of the Sublattice Magnetization in : Change from Local Moment to Itinerant Magnetism
journal, January 1998
- Chefki, M.; Abd-Elmeguid, M. M.; Micklitz, H.
- Physical Review Letters, Vol. 80, Issue 4
The break-up of heavy electrons at a quantum critical point
journal, July 2003
- Custers, J.; Gegenwart, P.; Wilhelm, H.
- Nature, Vol. 424, Issue 6948
Magnetic properties of single‐crystal {110} iron films grown on GaAs by molecular beam epitaxy (invited)
journal, March 1982
- Prinz, G. A.; Rado, G. T.; Krebs, J. J.
- Journal of Applied Physics, Vol. 53, Issue 3
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921
- Vegard, L.
- Zeitschrift f�r Physik, Vol. 5, Issue 1
Itinerant Ferromagnetism in the As Conduction Band of Identified by X-Ray Magnetic Circular Dichroism
journal, May 2015
- Ueland, B. G.; Pandey, Abhishek; Lee, Y.
- Physical Review Letters, Vol. 114, Issue 21
On the coordination of ThCr2Si2 (BaAl4-type compounds within the field of free parameters
journal, January 1996
- Just, G.; Paufler, P.
- Journal of Alloys and Compounds, Vol. 232, Issue 1-2
: A prototype half-metallic ferromagnet
journal, November 2015
- Pandey, Abhishek; Johnston, D. C.
- Physical Review B, Vol. 92, Issue 17
Superconductivity at 38 K in the Iron Arsenide
journal, September 2008
- Rotter, Marianne; Tegel, Marcus; Johrendt, Dirk
- Physical Review Letters, Vol. 101, Issue 10
First-order phase transitions in EuCo P and SrNi P
journal, December 1997
- Huhnt, C.; Schlabitz, W.; Wurth, A.
- Physical Review B, Vol. 56, Issue 21
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
journal, March 2000
- Bellaiche, L.; Vanderbilt, David
- Physical Review B, Vol. 61, Issue 12
Virtual-crystal approximation that works: Locating a compositional phase boundary in
journal, July 2000
- Ramer, Nicholas J.; Rappe, Andrew M.
- Physical Review B, Vol. 62, Issue 2
Zener Model Description of Ferromagnetism in Zinc-Blende Magnetic Semiconductors
journal, February 2000
- Dietl, T.
- Science, Vol. 287, Issue 5455
Making and Breaking Bonds in the Solid State: The ThCr 2 Si 2 Structure
journal, September 1985
- Hoffmann, Roald; Zheng, Chong
- The Journal of Physical Chemistry, Vol. 89, Issue 20
High-temperature superconductivity in iron-based materials
journal, August 2010
- Paglione, Johnpierre; Greene, Richard L.
- Nature Physics, Vol. 6, Issue 9
Making Nonmagnetic Semiconductors Ferromagnetic
journal, August 1998
- Ohno, H.
- Science, Vol. 281, Issue 5379
Electronic and magnetic structure of : investigation
journal, May 2009
- Devey, A. J.; Grau-Crespo, R.; de Leeuw, N. H.
- Physical Review B, Vol. 79, Issue 19
Half-metallic graphene nanoribbons
journal, November 2006
- Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G.
- Nature, Vol. 444, Issue 7117
Electronic structure and magnetism in and
journal, February 2009
- An, Jiming; Sefat, A. S.; Singh, D. J.
- Physical Review B, Vol. 79, Issue 7
Ab initio investigation of FeAs/GaAs heterostructures for potential spintronic and superconducting applications
journal, April 2012
- Griffin, Sinéad M.; Spaldin, Nicola A.
- Physical Review B, Vol. 85, Issue 15
Superconducting spintronics
journal, April 2015
- Linder, Jacob; Robinson, Jason W. A.
- Nature Physics, Vol. 11, Issue 4
Works referencing / citing this record:
Multi-functional spintronic devices based on boron- or aluminum-doped silicene nanoribbons
journal, February 2018
- Liu, Y. S.; Dong, Y. J.; Zhang, J.
- Nanotechnology, Vol. 29, Issue 12