skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
ORCiD logo [1];  [1];  [2];  [2]; ORCiD logo [2];  [2];  [3]
+ Show Author Affiliations
  1. Daresbury Lab., Warrington (United Kingdom)
  2. Ames Lab., and Iowa State Univ., Ames, IA (United States)
  3. 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
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.
Copy to clipboard
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. doi:10.1103/PhysRevB.101.014409.
Copy to clipboard
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. doi:10.1103/PhysRevB.101.014409. https://www.osti.gov/servlets/purl/1581591.
Copy to clipboard
@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 = {2020},
month = {1}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI:  10.1103/PhysRevB.101.014409
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science
Save / Share:
Export Metadata
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:

Crystal structures of some equiatomic gadolinium compounds
journal, June 1965

Lanthanide contraction and magnetism in the heavy rare earth elements
journal, April 2007

Pressure effect on the Néel temperature of GdCu, GdAg, TbCu and TbAg
journal, December 1987

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
  • DOI: 10.1143/JPSJ.37.1238

A Theory of Metallic Ferro- and Antiferromagnetism on Zener's Model
journal, July 1956

  • Kasuya, Tadao
  • Progress of Theoretical Physics, Vol. 16, Issue 1
  • DOI: 10.1143/PTP.16.45

Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment
journal, November 2015

Intermetallic compounds of rare earths and non-magnetic metals
journal, August 1979

Evidence for biquadratic exchange interactions in GdAg1_xZnx
journal, June 1997

Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
journal, August 2011

Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921

Relations between the Ruderman-Kittel-Kasuya-Yosida interaction electron concentration and crystal structure
journal, August 1973

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
  • DOI: 10.1143/JPSJ.21.684

Gadolinium and dyprosium intermetallic phases. II. Laves phases and other structure types
journal, September 1961

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
  • DOI: 10.1016/0022-3697(70)90101-0

Magnetic properties of Gd intermetallics
journal, February 2018

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
  • DOI: 10.1016/0304-8853(95)00536-6

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
  • DOI: 10.1088/0305-4608/15/6/018

Magnetic structures of rare earth intermetallics
journal, May 1979

Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: Compositional hypersensitivity of FeRh
journal, February 2014

Concentration Waves and Fermi Surfaces in Random Metallic Alloys
journal, January 1983

Structural transformation and magnetic properties of (Gd1−xRxTl and Gd(Tl1−yMy systems
journal, February 1983

Photoelectron spectroscopy and magnetism of some gadolinium intermetallic compounds
journal, April 1996

The static, paramagnetic, spin susceptibility of metals at finite temperatures
journal, November 1986

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
  • DOI: 10.1143/JPSJ.40.63

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005

Self-interaction correction in multiple scattering theory
journal, May 2005

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
  • DOI: 10.1002/pssb.2220510128

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
  • DOI: 10.1143/JPSJ.47.88

Calculations of Hubbard U from first-principles
journal, September 2006

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
  • DOI: 10.1063/1.1714115

The Curie temperature of the ferromagnetic transition metals and their compounds
journal, December 1987

Magnetic phase diagram of GdAg1−xZnx
journal, December 1981

Magnetic characteristics of some 1: 1 compounds of the lanthanides with gold and aluminum
journal, December 1966

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
  • DOI: 10.1143/JPSJ.26.244

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
  • DOI: 10.1143/JPSJ.26.684

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
  • DOI: 10.1088/0953-8984/4/10/012

Structural and magnetic studies of the alloy system GdIn Ag1-
journal, December 1982

Exchange coupling in GdM compounds
journal, November 1996

Exchange interaction in GdGa from first-principles
journal, February 2011

Calculations of magnetic transition temperatures of Gd-based compounds
journal, May 2006

Atomic size of rare earths in intermetallic compounds. MX compounds of CsCl type
journal, July 1965

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
  • DOI: 10.1103/PhysRevB.44.943

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
  • DOI: 10.1103/PhysRevB.59.512

Vibrational Properties of Imperfect Crystals with Large Defect Concentrations
journal, April 1967

Gadolinium and dysprosium intermetallic phases. I. The crystal structures of DyGa and GdPt and their related compounds
journal, September 1961

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
  • DOI: 10.1143/JPSJ.23.507

Indirect exchange for rare earths in metals
journal, May 1972

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
  • DOI: 10.1038/21595

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
  • DOI: 10.1143/JPSJ.50.3467

Self-Consistent Cluster Theory of Disordered Alloys
journal, November 1973

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

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
  • DOI: 10.1088/0305-4608/13/8/009

Coherent-Potential Model of Substitutional Disordered Alloys
journal, April 1967

Magnetic Order in Rare-Earth Intermetallic Compounds
journal, October 1964

Magnetic properties of GdAg - GdIn systems
journal, August 1964

Theory of Magnetic Ordering in the Heavy Rare Earths: Ab Initio Electronic Origin of Pair- and Four-Spin Interactions
journal, May 2017

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
  • DOI: 10.1063/1.1708421

Magnetic properties and phase relationships of gadolinium-gallium compounds
journal, March 1976

Ab initio calculations of Curie temperatures in GdX compounds
journal, February 2006

Self-consistent cluster theory of disordered alloys
journal, May 1972

    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: