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@ARTICLE{aolu:1048142,
      author       = {Şaşıoğlu, E. and Beida, Wejdan and Ghosh, S. and Tas,
                      M. and Sanyal, B. and Lounis, S. and Blügel, Stefan and
                      Mertig, I. and Galanakis, I.},
      title        = {{I}tinerant versus localized magnetism in spin-gapped
                      metallic half-{H}eusler compounds: {S}toner criterion and
                      magnetic interactions},
      journal      = {Physical review / B},
      volume       = {112},
      number       = {18},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2025-04522},
      pages        = {184420},
      year         = {2025},
      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.},
      cin          = {PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521) / DFG project
                      G:(GEPRIS)397917626 - Spin-abhängiger Transport in
                      inhomogenen Systemen (B04+) (397917626) / SFB 1238 C01 -
                      Strukturinversionsasymmetrische Materie und
                      Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) /
                      Pilotprojekt zur Entwicklung eines
                      palästinensisch-deutschen Forschungs- und
                      Promotionsprogramms 'Palestinian-German Science Bridge'
                      (01DH16027)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(GEPRIS)397917626 /
                      G:(GEPRIS)319898210 / G:(BMBF)01DH16027},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1103/f4wj-12gt},
      url          = {https://juser.fz-juelich.de/record/1048142},
}