Towards Novel Spintronic Materials: Mg-Based d0-d Heusler (Nowotny–Juza) Compounds

ÖZDOĞAN K., Galanakis I.

Micromachines, cilt.16, sa.6, 2025 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 6
  • Basım Tarihi: 2025
  • Doi Numarası: 10.3390/mi16060674
  • Dergi Adı: Micromachines
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Directory of Open Access Journals, Civil Engineering Abstracts
  • Anahtar Kelimeler: ab initio calculations, electronic structure, Heusler compounds, magnetic materials, Nowotny–Juza compounds, Slater–Pauling rule
  • Yıldız Teknik Üniversitesi Adresli: Evet

Özet

Heusler compounds and alloys constitute a burgeoning class of materials with exceptional properties, holding immense promise for advanced technologies. Electronic band structure calculations are instrumental in driving research in this field. Nowotny–Juza compounds are similar to Semi-Heusler compounds containing one instead of two transition metal atoms in their chemical formula. Recently, they have been widely referred to as “ (Formula presented.) -d or (Formula presented.) -d Semi-Heusler compounds”. Building upon our previous studies on (Formula presented.) -d or (Formula presented.) -d Semi-Heusler compounds featuring Li or K, we now explore a new class of (Formula presented.) -d compounds incorporating alkaline earth metals and more specifically Mg which is well-known to occupy all possible sites in Heusler compounds. These compounds, with the general formula MgZ(Ga, Ge, or As), where Z is a transition metal, are investigated for their structural, electronic, and magnetic properties, specifically within the context of the three possible (Formula presented.) structures including also the effect of tetragonalization which is shown not to affect the equilibrium cubic type. Our findings demonstrate that a significant number of these compounds exhibit magnetic behavior, with several displaying half-metallicity, making them highly attractive for spintronic applications. This research provides a crucial foundation for future experimental investigations into these promising materials.