First-Principles study on half-Metallic properties of the CoMnZ (Z = S, Se, Te) half-Heusler compounds
Intermetallics, cilt.46, ss.45-50, 2014 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 46
- Basım Tarihi: 2014
- Doi Numarası: 10.1016/j.intermet.2013.10.023
- Dergi Adı: Intermetallics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.45-50
- Anahtar Kelimeler: A. Magnetic intermetallics, E. Ab-initio calculations, G. Magnetic applications
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
The first-principles calculations based on the density functional theory have been employed to explore the electronic structure and magnetic properties of the CoMnZ (Z = S, Se, Te) half-Heusler compound. CoMnTe is predicted to be half-metallic ferromagnet with an energy gap of 1.04 eV in the minority spin and a completely spin polarization at the Fermi level. CoMnS and CoMnSe compounds are nearly half-metallic with spin polarization of 98.9 and 97.9%, respectively. All compounds have a total magnetic moment of 4 μB/f.u., which agrees with the Slater-Pauling rule. CoMnTe compound keeps half-metallicity within a wide range of lattice constants between 5.65 and 6.05 Å. Under tetragonal distortions, high spin polarization at the Fermi level is maintained for the CoMnTe compound.© 2013 Published by Elsevier Ltd.