Magnetic structure of selected Gd intermetallic alloys from first principles

Petit, L.; Szotek, Z.; Paudyal, D.; Biswas, A.; Mudryk, Y.; Pecharsky, V. K.; Staunton, J. B.

doi:10.1103/PhysRevB.101.014409

Title: Magnetic structure of selected Gd intermetallic alloys from first principles

Journal Article · 07 January 2020 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.101.014409 · OSTI ID:1581591

^[1]; Szotek, Z. ^[1]; Paudyal, D. ^[2]; Biswas, A. ^[2];

^[2]; Pecharsky, V. K. ^[2]; Staunton, J. B. ^[3]

Daresbury Lab., Warrington (United Kingdom)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Univ. of Warwick, Coventry (United Kingdom)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1581591

Report Number(s):: IS-J--10129

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 1 Vol. 101; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
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Title: Magnetic structure of selected Gd intermetallic alloys from first principles

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