Half-metallic ferromagnetism in the CsSe compound by density functional theory
Journal of Alloys and Compounds, cilt.639, ss.162-167, 2015 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 639
- Basım Tarihi: 2015
- Doi Numarası: 10.1016/j.jallcom.2015.03.164
- Dergi Adı: Journal of Alloys and Compounds
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.162-167
- Anahtar Kelimeler: Ab-initio calculations, Electronic structure, s-p ferromagnet
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
The full-potential linearized augmented plane wave (FPLAPW) method based on the density functional theory is used to investigate the structural, magnetic and half-metallic properties of the CsSe compound in the CsCl-type, NaCl-type, ZnS-type, NiAs-type and wurtzite structures. The results show that the ferromagnetic ground state of the CsSe compound is the most stable with CsCl-type structure with a total magnetic moment of 1 μB/f.u. although this compound does not include transition metal atoms. The CsSe compound is half-metallic ferromagnet for all types of structure. The half-metallic band gap is about 3.5 eV for all types of structure. The Curie temperature is estimated to be 390 K in the mean field approximation (MFA).