Exploring the Structural and Electronic Diversity of Layered Mg–Mn–Te Ternary Compounds: A Density Functional Theory Study
Compounds, cilt.6, sa.3, 2026 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 6 Sayı: 3
- Basım Tarihi: 2026
- Doi Numarası: 10.3390/compounds6030046
- Dergi Adı: Compounds
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Anahtar Kelimeler: elastic properties, electronic band structure calculations, ferromagnetic semiconductors, first-principles calculations, layered ternary tellurides, magnetic properties, meta-GGA functionals
- Yıldız Teknik Üniversitesi Adresli: Evet
Özet
We present a first-principles investigation of the layered ternary manganese tellurides (Formula presented.), (Formula presented.), and (Formula presented.) using density functional theory with GGA and meta-GGA functionals. The optimized tetragonal structures (space group No. 115) satisfy the Born elastic stability criteria, with the structural derivatives exhibiting enhanced ductility. Unlike analogous alkali-based half-metals, these systems emerge as ferromagnetic semiconductors featuring substantial energy gaps in both spin channels. The calculated total spin magnetic moments are strict integers ((Formula presented.) for (Formula presented.) and (Formula presented.) ; (Formula presented.) for (Formula presented.)), driven predominantly by localized Mn d-states. Although advanced meta-GGA functionals modulate the magnitude of the predicted band gaps, the overarching electronic topology and magnetic character remain highly consistent. Ultimately, their calculated elastic response and intrinsic ferromagnetic semiconducting behavior identify these phases as candidates for further theoretical and experimental investigation for spintronic applications.