Journal Article FZJ-2025-04522

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Itinerant versus localized magnetism in spin-gapped metallic half-Heusler compounds: Stoner criterion and magnetic interactions

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2025
Inst. Woodbury, NY

Physical review / B 112(18), 184420 () [10.1103/f4wj-12gt]

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Abstract: Spin-gapped metals have recently emerged as promising candidates for spintronic and nanoelectronic applications, enabling functionalities such as sub-60 mV/dec switching, negative differential resistance, and nonlocal spin-valve effects in field-effect transistors. Realizing these functionalities, however, requires a deeper understanding of their magnetic behavior, which is governed by a subtle interplay between localized and itinerant magnetism. This interplay is particularly complex in spin-gapped metallic half-Heusler compounds, whose magnetic properties remain largely unexplored despite previous studies of their electronic structure. In this work, we systematically investigate the magnetic behavior of spin-gapped metallic half-Heusler compounds 𝑋⁢𝑌⁢𝑍 (𝑋= Fe, Co, Ni, Rh, Ir, Pd, Pt; 𝑌= Ti, V, Zr, Hf, Nb, Ta; 𝑍= In, Sn, Sb), revealing clear trends. Co- and Ni-based compounds predominantly exhibit itinerant magnetism, whereas Ti-, V-, and Fe-based systems may host localized moments, itinerant moments, or a coexistence of both. To uncover the origin of magnetism, we apply the Stoner model, with the Stoner parameter 𝐼 estimated from Coulomb interaction parameters (Hubbard 𝑈and Hund's exchange 𝐽) computed using the constrained random phase approximation (cRPA). Our analysis shows that compounds not satisfying the Stoner criterion tend to remain nonmagnetic. On the contrary, compounds that satisfy the Stoner criterion, generally exhibit magnetic ordering. highlighting the crucial role of electronic correlations and band structure effects in the emergence of magnetism. For compounds with magnetic ground states, we compute Heisenberg exchange parameters, estimate Curie temperatures (𝑇C), and analyze spin-wave properties, including magnon dispersions and stiffness constants. These results provide microscopic insight into the magnetism of spin-gapped metallic half-Heuslers and establish a predictive framework for designing spintronic materials with tailored magnetic properties.

Classification:

Contributing Institute(s):
  1. Quanten-Theorie der Materialien (PGI-1)
Research Program(s):
  1. 5211 - Topological Matter (POF4-521) (POF4-521)
  2. DFG project G:(GEPRIS)397917626 - Spin-abhängiger Transport in inhomogenen Systemen (B04+) (397917626) (397917626)
  3. SFB 1238 C01 - Strukturinversionsasymmetrische Materie und Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) (319898210)
  4. Pilotprojekt zur Entwicklung eines palästinensisch-deutschen Forschungs- und Promotionsprogramms 'Palestinian-German Science Bridge' (01DH16027) (01DH16027)

Appears in the scientific report 2025
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Medline ; American Physical Society Transfer of Copyright Agreement ; OpenAccess ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection
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Dokumenttypen > Aufsätze > Zeitschriftenaufsätze
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Open Access

 Datensatz erzeugt am 2025-11-17, letzte Änderung am 2025-11-17


OpenAccess:
2506.03416v1 - Volltext herunterladen PDF
f4wj-12gt - Volltext herunterladen PDF
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