Magnetic structure of selected Gd intermetallic alloys from first principles
Abstract
Using first-principles calculations, based on disordered local moment (DLM) theory combined with the self-interaction corrected local spin density approximation (SIC-LSDA), we study magnetic correlations in the paramagnetic state of GdX(X=Cu, Zn, Ga, Ag, Cd, In, Au, Hg, and Tl) intermetallics and their alloys. The predicted magnetic orders and ordering temperatures that these correlations lead to are in overall good agreement with available experiments. The interactions between the Gd f-electron local moments are mediated by the valence electrons of the intermetallics which comprise both Gd and Xd bands as well as sp bands. Furthermore, there are RKKY-like features such as dependence on the number of sp-valence electrons but other variations manifest themselves in the phase diagrams as regions of incommensurate magnetic ordering, the origin and range of which are related to the binding energies of the alloying anion d states, and their propensity to hybridize with the Gd states at the Fermi level.
- Authors:
-
- Daresbury Lab., Warrington (United Kingdom)
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Univ. of Warwick, Coventry (United Kingdom)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1581591
- Report Number(s):
- IS-J-10129
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US2100831
- Grant/Contract Number:
- AC02-07CH11358; EP/J006750/1; EP/M028941/1
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 1; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Electronic structure; First-principles calculations; Magnetic interactions; Magnetic phase transitions; Alloys; Strongly correlated systems
Citation Formats
Petit, L., Szotek, Z., Paudyal, D., Biswas, A., Mudryk, Y., Pecharsky, V. K., and Staunton, J. B. Magnetic structure of selected Gd intermetallic alloys from first principles. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.014409.
Petit, L., Szotek, Z., Paudyal, D., Biswas, A., Mudryk, Y., Pecharsky, V. K., & Staunton, J. B. Magnetic structure of selected Gd intermetallic alloys from first principles. United States. https://doi.org/10.1103/PhysRevB.101.014409
Petit, L., Szotek, Z., Paudyal, D., Biswas, A., Mudryk, Y., Pecharsky, V. K., and Staunton, J. B. Wed .
"Magnetic structure of selected Gd intermetallic alloys from first principles". United States. https://doi.org/10.1103/PhysRevB.101.014409. https://www.osti.gov/servlets/purl/1581591.
@article{osti_1581591,
title = {Magnetic structure of selected Gd intermetallic alloys from first principles},
author = {Petit, L. and Szotek, Z. and Paudyal, D. and Biswas, A. and Mudryk, Y. and Pecharsky, V. K. and Staunton, J. B.},
abstractNote = {Using first-principles calculations, based on disordered local moment (DLM) theory combined with the self-interaction corrected local spin density approximation (SIC-LSDA), we study magnetic correlations in the paramagnetic state of GdX(X=Cu, Zn, Ga, Ag, Cd, In, Au, Hg, and Tl) intermetallics and their alloys. The predicted magnetic orders and ordering temperatures that these correlations lead to are in overall good agreement with available experiments. The interactions between the Gd f-electron local moments are mediated by the valence electrons of the intermetallics which comprise both Gd and Xd bands as well as sp bands. Furthermore, there are RKKY-like features such as dependence on the number of sp-valence electrons but other variations manifest themselves in the phase diagrams as regions of incommensurate magnetic ordering, the origin and range of which are related to the binding energies of the alloying anion d states, and their propensity to hybridize with the Gd states at the Fermi level.},
doi = {10.1103/PhysRevB.101.014409},
journal = {Physical Review B},
number = 1,
volume = 101,
place = {United States},
year = {Wed Jan 08 00:00:00 EST 2020},
month = {Wed Jan 08 00:00:00 EST 2020}
}
Web of Science
Works referenced in this record:
Crystal structures of some equiatomic gadolinium compounds
journal, June 1965
- Gschneidner, K. A.
- Acta Crystallographica, Vol. 18, Issue 6
Lanthanide contraction and magnetism in the heavy rare earth elements
journal, April 2007
- Hughes, I. D.; Däne, M.; Ernst, A.
- Nature, Vol. 446, Issue 7136
Pressure effect on the Néel temperature of GdCu, GdAg, TbCu and TbAg
journal, December 1987
- Yoshida, H.; Abe, S.; Kaneko, T.
- Journal of Magnetism and Magnetic Materials, Vol. 70, Issue 1-3
Effect of Pressure on the Curie Temperature in GdZn 1- x In x (0≤ x ≤0.15)
journal, November 1974
- Hiraoka, Takeshi
- Journal of the Physical Society of Japan, Vol. 37, Issue 5
A Theory of Metallic Ferro- and Antiferromagnetism on Zener's Model
journal, July 1956
- Kasuya, Tadao
- Progress of Theoretical Physics, Vol. 16, Issue 1
Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment
journal, November 2015
- Petit, L.; Paudyal, D.; Mudryk, Y.
- Physical Review Letters, Vol. 115, Issue 20
Intermetallic compounds of rare earths and non-magnetic metals
journal, August 1979
- Buschow, K.
- Reports on Progress in Physics, Vol. 42, Issue 8
Evidence for biquadratic exchange interactions in GdAg1_xZnx
journal, June 1997
- Kobler, U.; Schweizer, J.; Chieux, P.
- Journal of Magnetism and Magnetic Materials, Vol. 170, Issue 1-2
Rare earth monopnictides and monochalcogenides from first principles: towards an electronic phase diagram of strongly correlated materials
journal, November 2010
- Petit, L.; Tyer, R.; Szotek, Z.
- New Journal of Physics, Vol. 12, Issue 11
Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
journal, August 2011
- Ebert, H.; Ködderitzsch, D.; Minár, J.
- Reports on Progress in Physics, Vol. 74, Issue 9
Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921
- Vegard, L.
- Zeitschrift f�r Physik, Vol. 5, Issue 1
Relations between the Ruderman-Kittel-Kasuya-Yosida interaction electron concentration and crystal structure
journal, August 1973
- Sakurai, J.; Kubo, Y.; Kondo, T.
- Journal of Physics and Chemistry of Solids, Vol. 34, Issue 8
Magnetic Properties of Rare Earth Intermetallic Compounds in Gd(Ag, Cd, In) and Gd(Cu, Ag, Au) Systems
journal, April 1966
- Sekizawa, Kazuko; Yasukōchi, Kō
- Journal of the Physical Society of Japan, Vol. 21, Issue 4
Gadolinium and dyprosium intermetallic phases. II. Laves phases and other structure types
journal, September 1961
- Baenziger, N. C.; Moriarty, J. L.
- Acta Crystallographica, Vol. 14, Issue 9
Effect of pressure on the Néel temperature of rare earth intermetallic compounds
journal, February 1970
- Sekizawa, Kazuko; Sekizawa, Hisashi; Tomizuka, C. T.
- Journal of Physics and Chemistry of Solids, Vol. 31, Issue 2
Magnetic properties of Gd intermetallics
journal, February 2018
- Petit, L.; Szotek, Z.; Jackson, J.
- Journal of Magnetism and Magnetic Materials, Vol. 448
Transport and magnetic properties of GdAg
journal, February 1996
- Amado, M. M.; Pinto, R. P.; Braga, M. E.
- Journal of Magnetism and Magnetic Materials, Vol. 153, Issue 1-2
A first-principles theory of ferromagnetic phase transitions in metals
journal, June 1985
- Gyorffy, B. L.; Pindor, A. J.; Staunton, J.
- Journal of Physics F: Metal Physics, Vol. 15, Issue 6
Magnetic structures of rare earth intermetallics
journal, May 1979
- Rossat-Mignod, J.
- Le Journal de Physique Colloques, Vol. 40, Issue C5
Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: Compositional hypersensitivity of FeRh
journal, February 2014
- Staunton, J. B.; Banerjee, R.; Dias, M. dos Santos
- Physical Review B, Vol. 89, Issue 5
Concentration Waves and Fermi Surfaces in Random Metallic Alloys
journal, January 1983
- Gyorffy, B. L.; Stocks, G. M.
- Physical Review Letters, Vol. 50, Issue 5
Structural transformation and magnetic properties of (Gd1−xRxTl and Gd(Tl1−yMy systems
journal, February 1983
- Sekizawa, K.; Watanabe, T.; Yasukōchi, K.
- Journal of Magnetism and Magnetic Materials, Vol. 31-34
Random-phase approximation for critical temperatures of collinear magnets with multiple sublattices: Gd X compounds ( X = Mg , Rh , Ni , Pd )
journal, May 2005
- Rusz, J.; Turek, I.; Diviš, M.
- Physical Review B, Vol. 71, Issue 17
Photoelectron spectroscopy and magnetism of some gadolinium intermetallic compounds
journal, April 1996
- Szade, J.; Neumann, M.
- Journal of Alloys and Compounds, Vol. 236, Issue 1-2
The static, paramagnetic, spin susceptibility of metals at finite temperatures
journal, November 1986
- Staunton, J.; Gyorffy, B. L.; Stocks, G. M.
- Journal of Physics F: Metal Physics, Vol. 16, Issue 11
Magnetic Structure of TbCu 1- X Zn X
journal, January 1976
- Yashiro, Tsutomu; Hamaguchi, Yoshikazu; Watanabe, Hiroshi
- Journal of the Physical Society of Japan, Vol. 40, Issue 1
Linear response approach to the calculation of the effective interaction parameters in the method
journal, January 2005
- Cococcioni, Matteo; de Gironcoli, Stefano
- Physical Review B, Vol. 71, Issue 3
NMR Study of Ferromagnetic Gd Intermetallic Compounds with CsCl Structure
journal, May 1972
- Oppelt, A.; Dormann, E.; Buschow, K. H. J.
- Physica Status Solidi (b), Vol. 51, Issue 1
Magnetic Structures of GdCu 1- x Zn x System
journal, July 1979
- Takei, Koji; Ishikawa, Yoshikazu; Watanabe, Noboru
- Journal of the Physical Society of Japan, Vol. 47, Issue 1
Calculations of Hubbard from first-principles
journal, September 2006
- Aryasetiawan, F.; Karlsson, K.; Jepsen, O.
- Physical Review B, Vol. 74, Issue 12
Magnetic Structure versus Electron Number for Some Rare‐Earth Intermetallic Compounds
journal, March 1965
- Cable, J. W.; Koehler, W. C.; Child, H. R.
- Journal of Applied Physics, Vol. 36, Issue 3
The Curie temperature of the ferromagnetic transition metals and their compounds
journal, December 1987
- Mohn, P.; Wohlfarth, E. P.
- Journal of Physics F: Metal Physics, Vol. 17, Issue 12
Magnetic phase diagram of GdAg1−xZnx
journal, December 1981
- Köbler, U.; Kinzel, W.; Zinn, W.
- Journal of Magnetism and Magnetic Materials, Vol. 25, Issue 2
Magnetic characteristics of some 1: 1 compounds of the lanthanides with gold and aluminum
journal, December 1966
- Kissell, F.; Wallace, W. E.
- Journal of the Less Common Metals, Vol. 11, Issue 6
Magnetic Studies of Rare Earth Zinc Compounds with CsCl Structure
journal, February 1969
- Kanematu, K.; T. Alfieri, G.; Banks, E.
- Journal of the Physical Society of Japan, Vol. 26, Issue 2
A New Method for the Electronic Structure of Random Lattice –the Coexistence of the Local and the Band Character–
journal, March 1969
- Tsukada, Masaru
- Journal of the Physical Society of Japan, Vol. 26, Issue 3
Electronic and magnetic structure of GdCu and GdZn
journal, March 1992
- Postnikov, A. V.; Antropov, V. P.; Jepsen, O.
- Journal of Physics: Condensed Matter, Vol. 4, Issue 10
Structural and magnetic studies of the alloy system GdIn Ag1-
journal, December 1982
- Lal, H. B.
- Journal of Magnetism and Magnetic Materials, Vol. 30, Issue 2
Exchange coupling in GdM compounds
journal, November 1996
- Buschow, K. H. J.; Grechnev, G. E.; Hjelm, Anders
- Journal of Alloys and Compounds, Vol. 244, Issue 1-2
Exchange interaction in GdGa from first-principles
journal, February 2011
- Liu, X. B.; Altounian, Z.
- Physica B: Condensed Matter, Vol. 406, Issue 3
Calculations of magnetic transition temperatures of Gd-based compounds
journal, May 2006
- Rusz, Ján; Turek, Ilja; Diviš, Martin
- Physica B: Condensed Matter, Vol. 378-380
Atomic size of rare earths in intermetallic compounds. MX compounds of CsCl type
journal, July 1965
- Iandelli, A.; Palenzona, A.
- Journal of the Less Common Metals, Vol. 9, Issue 1
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Magnetic structure of GdCu through the martensitic structural transformation: A neutron-diffraction study
journal, January 1999
- Blanco, J. A.; Espeso, J. I.; García Soldevilla, J.
- Physical Review B, Vol. 59, Issue 1
Gadolinium and dysprosium intermetallic phases. I. The crystal structures of DyGa and GdPt and their related compounds
journal, September 1961
- Baenziger, N. C.; Moriarty Jnr, J. L.
- Acta Crystallographica, Vol. 14, Issue 9
Magnetic Properties of CsCl Type Compounds of Rare Earth Metals with Cadmium
journal, September 1967
- T. Alfieri, G.; Banks, E.; Kanematsu, K.
- Journal of the Physical Society of Japan, Vol. 23, Issue 3
Indirect exchange for rare earths in metals
journal, May 1972
- Campbell, I. A.
- Journal of Physics F: Metal Physics, Vol. 2, Issue 3
Understanding the valency of rare earths from first-principles theory
journal, June 1999
- Strange, P.; Svane, A.; Temmerman, W. M.
- Nature, Vol. 399, Issue 6738
Cubic to Tetragonal Transformation in CsCl Type Rare Earth Thallium Compounds
journal, October 1981
- Sekizawa, Kazuko; Chihara, Hiroshi; Yasukōchi, Kō
- Journal of the Physical Society of Japan, Vol. 50, Issue 10
Self-Consistent Cluster Theory of Disordered Alloys
journal, November 1973
- Butler, William H.
- Physical Review B, Vol. 8, Issue 10
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
KKR CPA for two atoms per unit cell: application to Pd and PdAg hydrides
journal, August 1983
- Pindor, A. J.; Temmerman, W. M.; Gyorffy, B. L.
- Journal of Physics F: Metal Physics, Vol. 13, Issue 8
Magnetic Order in Rare-Earth Intermetallic Compounds
journal, October 1964
- Cable, J. W.; Koehler, W. C.; Wollan, E. O.
- Physical Review, Vol. 136, Issue 1A
Magnetic properties of GdAg - GdIn systems
journal, August 1964
- Sekizawa, K.; Yasukochi, K.
- Physics Letters, Vol. 11, Issue 3
Theory of Magnetic Ordering in the Heavy Rare Earths: Ab Initio Electronic Origin of Pair- and Four-Spin Interactions
journal, May 2017
- Mendive-Tapia, Eduardo; Staunton, Julie B.
- Physical Review Letters, Vol. 118, Issue 19
Magnetic Studies of Gadolinium Compounds with the CsCl Structure
journal, March 1966
- Alfieri, G. T.; Banks, E.; Kanematsu, K.
- Journal of Applied Physics, Vol. 37, Issue 3
Magnetic properties and phase relationships of gadolinium-gallium compounds
journal, March 1976
- Buschow, K. H. J.; Hoogenhof, W. W. v. d.
- Journal of the Less Common Metals, Vol. 45, Issue 2
Ab initio calculations of Curie temperatures in GdX compounds
journal, February 2006
- Rusz, Ján; Turek, Ilja; Diviš, Martin
- Journal of Alloys and Compounds, Vol. 408-412
Self-consistent cluster theory of disordered alloys
journal, May 1972
- Butler, W. H.
- Physics Letters A, Vol. 39, Issue 3
Effect of pressure on the Néel temperature of rare earth intermetallic compounds
journal, October 1969
- Sekizawa, Kazuko; Sekizawa, Hisashi; Tomizuka, C. T.
- Solid State Communications, Vol. 7, Issue 19
Exchange Coupling in GdM Compounds
journal, August 1997
- Buschow, K. H. J.; Grechnev, G. E.; Hjelm, A.
- Acta Physica Polonica A, Vol. 92, Issue 2