Interplay Between Structural, Electronic, and Magnetic Properties in the d0-d Semi-Heusler Compounds; the Case of the K-Based Compounds
Solids, cilt.5, sa.4, ss.533-543, 2024 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 5 Sayı: 4
- Basım Tarihi: 2024
- Doi Numarası: 10.3390/solids5040036
- Dergi Adı: Solids
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
- Sayfa Sayıları: ss.533-543
- Anahtar Kelimeler: ab initio calculations, electronic structure, Heusler compounds, magnetic materials, Slater–Pauling rule
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Yıldız Teknik Üniversitesi Adresli: Evet
Özet
Heusler compounds and alloys represent a rapidly expanding family of materials that exhibit novel properties of significant interest for advanced technological applications. Electronic band structure calculations play a pivotal role in advancing research in this area. In an earlier study, we explored the properties of a new class of Heusler compounds based on Li, referred to as “ (Formula presented.) -d semi-Heusler Compounds”. In this study, we take the research a step further by focusing on “ (Formula presented.) -d semi-Heusler Compounds”, with the chemical formula KZ(Ga, Ge, As, or Se), where Z represents a transition metal. Our investigation centers on the structural, electronic, and magnetic properties of these compounds, particularly in relation to the three possible (Formula presented.) structures. Most of these compounds are found to be magnetic and, notably, several among them exhibit half-metallicity making them appealing for applications in spintronics. Our findings provide a foundation for future experimental research on these materials.