Half-metallic ferromagnetism in the CsSe compound by density functional theory

Karaca M., Kervan S., Kervan N.

Journal of Alloys and Compounds, cilt.639, ss.162-167, 2015 (SCI-Expanded) identifier

  • 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).