Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]

Griffin, Sinead M.; Neaton, Jeffrey B.

doi:10.1103/PhysRevMaterials.1.044401

Title: Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]

Journal Article · Tue Sep 12 00:00:00 EDT 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.044401· OSTI ID:1398513

Griffin, Sinead M. ^[1]; Neaton, Jeffrey B. ^[2]

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)

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1398513

Alternate ID(s):: OSTI ID: 1389680

Journal Information:: Physical Review Materials, Vol. 1, Issue 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

References (37)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Half-metallic ferromagnetism: Example of CrO[sub 2] (invited) Coey, J. M. D.; Venkatesan, M. Journal of Applied Physics, Vol. 91, Issue 10 https://doi.org/10.1063/1.1447879	journal	January 2002
New Class of Materials: Half-Metallic Ferromagnets de Groot, R. A.; Mueller, F. M.; Engen, P. G. van Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.2024	journal	June 1983
Direct evidence for a half-metallic ferromagnet Park, J. -H.; Vescovo, E.; Kim, H. -J. Nature, Vol. 392, Issue 6678 https://doi.org/10.1038/33883	journal	April 1998
First-principles evidence of Mn moment canting in hole-doped $Ba_{1 - 2 x}$ $K_{2 x}$ $Mn_{2}$ $As_{2}$ Glasbrenner, J. K.; Mazin, I. I. Physical Review B, Vol. 89, Issue 6 https://doi.org/10.1103/PhysRevB.89.060403	journal	February 2014
Fermi-surface collapse and dynamical scaling near a quantum-critical point Friedemann, S.; Oeschler, N.; Wirth, S. Proceedings of the National Academy of Sciences, Vol. 107, Issue 33 https://doi.org/10.1073/pnas.1009202107	journal	July 2010
Ferromagnetic quantum critical point induced by dimer-breaking in SrCo2(Ge1−xPx)2 Jia, Shuang; Jiramongkolchai, Pawina; Suchomel, M. R. Nature Physics, Vol. 7, Issue 3 https://doi.org/10.1038/nphys1868	journal	January 2011
Magnetic order in ${BaMn}_{2} {As}_{2}$ from neutron diffraction measurements Singh, Yogesh; Green, M. A.; Huang, Q. Physical Review B, Vol. 80, Issue 10 https://doi.org/10.1103/PhysRevB.80.100403	journal	September 2009
New diluted ferromagnetic semiconductor with Curie temperature up to 180 K and isostructural to the ‘122’ iron-based superconductors Zhao, K.; Deng, Z.; Wang, X. C. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2447	journal	February 2013
Structural, magnetic and superconducting phase transitions in CaFe2As2 under ambient and applied pressure Canfield, P. C.; Bud’ko, S. L.; Ni, N. Physica C: Superconductivity, Vol. 469, Issue 9-12 https://doi.org/10.1016/j.physc.2009.03.033	journal	May 2009
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Local structures of III-V diluted magnetic semiconductors ${Ga}_{1 - x} {Mn}_{x} As$ studied using extended x-ray-absorption fine structure Shioda, R.; Ando, K.; Hayashi, T. Physical Review B, Vol. 58, Issue 3 https://doi.org/10.1103/PhysRevB.58.1100	journal	July 1998
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Spintronics Bader, S. D.; Parkin, S. S. P. Annual Review of Condensed Matter Physics, Vol. 1, Issue 1 https://doi.org/10.1146/annurev-conmatphys-070909-104123	journal	August 2010
Coexistence of Half-Metallic Itinerant Ferromagnetism with Local-Moment Antiferromagnetism in ${Ba}_{0.60} K_{0.40} {Mn}_{2} {As}_{2}$ Pandey, Abhishek; Ueland, B. G.; Yeninas, S. Physical Review Letters, Vol. 111, Issue 4 https://doi.org/10.1103/PhysRevLett.111.047001	journal	July 2013
Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K Kamihara, Yoichi; Watanabe, Takumi; Hirano, Masahiro Journal of the American Chemical Society, Vol. 130, Issue 11 https://doi.org/10.1021/ja800073m	journal	March 2008
Pressure-induced Transition of the Sublattice Magnetization in ${EuCo}_{2} P_{2}$ : Change from Local Moment $Eu (4 f)$ to Itinerant $Co (3 d)$ Magnetism Chefki, M.; Abd-Elmeguid, M. M.; Micklitz, H. Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.802	journal	January 1998
The break-up of heavy electrons at a quantum critical point Custers, J.; Gegenwart, P.; Wilhelm, H. Nature, Vol. 424, Issue 6948 https://doi.org/10.1038/nature01774	journal	July 2003
Magnetic properties of single‐crystal {110} iron films grown on GaAs by molecular beam epitaxy (invited) Prinz, G. A.; Rado, G. T.; Krebs, J. J. Journal of Applied Physics, Vol. 53, Issue 3 https://doi.org/10.1063/1.330707	journal	March 1982
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Die Konstitution der Mischkristalle und die Raumf�llung der Atome Vegard, L. Zeitschrift f�r Physik, Vol. 5, Issue 1 https://doi.org/10.1007/BF01349680	journal	January 1921
Itinerant Ferromagnetism in the As $4 p$ Conduction Band of ${Ba}_{0.6} K_{0.4} {Mn}_{2} {As}_{2}$ Identified by X-Ray Magnetic Circular Dichroism Ueland, B. G.; Pandey, Abhishek; Lee, Y. Physical Review Letters, Vol. 114, Issue 21 https://doi.org/10.1103/PhysRevLett.114.217001	journal	May 2015
On the coordination of ThCr2Si2 (BaAl4-type compounds within the field of free parameters Just, G.; Paufler, P. Journal of Alloys and Compounds, Vol. 232, Issue 1-2 https://doi.org/10.1016/0925-8388(95)01939-1	journal	January 1996
${Ba}_{0.4} {Rb}_{0.6} {Mn}_{2} {As}_{2}$ : A prototype half-metallic ferromagnet Pandey, Abhishek; Johnston, D. C. Physical Review B, Vol. 92, Issue 17 https://doi.org/10.1103/PhysRevB.92.174401	journal	November 2015
Superconductivity at 38 K in the Iron Arsenide $({Ba}_{1 - x} K_{x}) {Fe}_{2} {As}_{2}$ Rotter, Marianne; Tegel, Marcus; Johrendt, Dirk Physical Review Letters, Vol. 101, Issue 10 https://doi.org/10.1103/PhysRevLett.101.107006	journal	September 2008
First-order phase transitions in EuCo $_{2}$ P $_{2}$ and SrNi $_{2}$ P $_{2}$ Huhnt, C.; Schlabitz, W.; Wurth, A. Physical Review B, Vol. 56, Issue 21 https://doi.org/10.1103/PhysRevB.56.13796	journal	December 1997
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites Bellaiche, L.; Vanderbilt, David Physical Review B, Vol. 61, Issue 12 https://doi.org/10.1103/PhysRevB.61.7877	journal	March 2000
Virtual-crystal approximation that works: Locating a compositional phase boundary in $Pb ({Zr}_{1 - x} {Ti}_{x}) O_{3}$ Ramer, Nicholas J.; Rappe, Andrew M. Physical Review B, Vol. 62, Issue 2 https://doi.org/10.1103/PhysRevB.62.R743	journal	July 2000
Zener Model Description of Ferromagnetism in Zinc-Blende Magnetic Semiconductors Dietl, T. Science, Vol. 287, Issue 5455 https://doi.org/10.1126/science.287.5455.1019	journal	February 2000
Making and Breaking Bonds in the Solid State: The ThCr ₂ Si ₂ Structure Hoffmann, Roald; Zheng, Chong The Journal of Physical Chemistry, Vol. 89, Issue 20 https://doi.org/10.1021/j100266a007	journal	September 1985
High-temperature superconductivity in iron-based materials Paglione, Johnpierre; Greene, Richard L. Nature Physics, Vol. 6, Issue 9 https://doi.org/10.1038/nphys1759	journal	August 2010
Making Nonmagnetic Semiconductors Ferromagnetic Ohno, H. Science, Vol. 281, Issue 5379 https://doi.org/10.1126/science.281.5379.951	journal	August 1998
Electronic and magnetic structure of ${Fe}_{3} S_{4}$ : $GGA + U$ investigation Devey, A. J.; Grau-Crespo, R.; de Leeuw, N. H. Physical Review B, Vol. 79, Issue 19 https://doi.org/10.1103/PhysRevB.79.195126	journal	May 2009
Half-metallic graphene nanoribbons Son, Young-Woo; Cohen, Marvin L.; Louie, Steven G. Nature, Vol. 444, Issue 7117 https://doi.org/10.1038/nature05180	journal	November 2006
Electronic structure and magnetism in ${BaMn}_{2} {As}_{2}$ and ${BaMn}_{2} {Sb}_{2}$ An, Jiming; Sefat, A. S.; Singh, D. J. Physical Review B, Vol. 79, Issue 7 https://doi.org/10.1103/PhysRevB.79.075120	journal	February 2009
Ab initio investigation of FeAs/GaAs heterostructures for potential spintronic and superconducting applications Griffin, Sinéad M.; Spaldin, Nicola A. Physical Review B, Vol. 85, Issue 15 https://doi.org/10.1103/PhysRevB.85.155126	journal	April 2012
Superconducting spintronics Linder, Jacob; Robinson, Jason W. A. Nature Physics, Vol. 11, Issue 4 https://doi.org/10.1038/nphys3242	journal	April 2015

Cited By (1)

Multi-functional spintronic devices based on boron- or aluminum-doped silicene nanoribbons Liu, Y. S.; Dong, Y. J.; Zhang, J. Nanotechnology, Vol. 29, Issue 12 https://doi.org/10.1088/1361-6528/aaa999	journal	February 2018

Similar Records

First principles study of Fe in diamond: A diamond-based half metallic dilute magnetic semiconductor

Journal Article · Sat Dec 14 00:00:00 EST 2013 · Journal of Applied Physics · OSTI ID:1398513

Benecha, E. M.

Half Metallic Digital Ferromagnetic Heterostructure Composed of a (Delta)-doped Layer of Mn in Si

Journal Article · Tue May 30 00:00:00 EDT 2006 · Physical Review Letters · OSTI ID:1398513

Qian, M C; Fong, C Y; Liu, K; +3 more

First principle prediction of half-metallic ferromagnetism above room temperature in half-heusler alloys

Journal Article · Mon Jan 04 00:00:00 EST 2010 · AIP Conference Proceedings · OSTI ID:1398513

Dinh, Van An; Sato, Kazunori; Katayama-Yoshida, Hiroshi

Related Subjects

36 MATERIALS SCIENCE

Title: Prediction of a new class of half-metallic ferromagnets from first principles [A new class of half-metallic ferromagnets from first principles]

Citation Formats

References (37)

Cited By (1)

Similar Records

Related Subjects