Interplay between Structural, Electronic, and Magnetic Properties in the p0-d Semi-Heusler Compounds: The Case of Li-Based Compounds

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ÖZDOĞAN K., Galanakis I.

Crystals, cilt.14, sa.8, 2024 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 8
  • Basım Tarihi: 2024
  • Doi Numarası: 10.3390/cryst14080693
  • Dergi Adı: Crystals
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Communication Abstracts, Computer & Applied Sciences, INSPEC, Metadex, Directory of Open Access Journals, Civil Engineering Abstracts
  • Anahtar Kelimeler: ab initio calculations, electronic structure, first principles, Heusler compounds, magnetic materials, Slater–Pauling rule
  • Yıldız Teknik Üniversitesi Adresli: Evet

Özet

Half-metallic semi-Heusler compounds (also known as half-Heusler compounds) are currently at the forefront of scientific research due to their potential applications in spintronic devices. Unlike other semi-Heuslers, the (Formula presented.) -d compounds do not appear to crystallize in the typical variant of the (Formula presented.) structure. We investigate this phenomenon in the (Formula presented.) -d Heusler compounds LiYGa and LiYGe, where Y varies between Ca and Zn, using first-principles ab initio electronic band-structure calculations. We examine the electronic and magnetic properties of these compounds in relation to the three possible (Formula presented.) structures. Notably, LiVGa, LiVGe, LiMnGa, and LiCrGe are half-metallic ferromagnets across all three variations of the (Formula presented.) lattice structure. Our findings will serve as a foundation for future experimental studies on these compounds.