Magnetic structure of selected Gd intermetallic alloys from first principles

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 th...

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Bibliographic Details
Published in:Physical review. B 2020-01, Vol.101 (1), p.1, Article 014409
Main Authors: Petit, L., Szotek, Z., Paudyal, D., Biswas, A., Mudryk, Y., Pecharsky, V. K., Staunton, J. B.
Format: Article
Language:English
Subjects:
Alloy development
Alloys
Cadmium
Copper
Correlation analysis
Electronic structure
Electrons
First principles
First-principles calculations
Gadolinium
Gold
Intermetallic compounds
Magnetic interactions
Magnetic phase transitions
Magnetic structure
MATERIALS SCIENCE
Mathematical analysis
Phase diagrams
Silver
Strongly correlated systems
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Summary: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. 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.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.101.014409