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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]
  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 Laboratory (AMES), 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.
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.
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.
@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}
}

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