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First-principles study on half-metallic properties of the CoMnZ (Z = S, Se, Te) half-Heusler compounds.
- Source :
-
Intermetallics . Mar2014, Vol. 46, p45-50. 6p. - Publication Year :
- 2014
-
Abstract
- Abstract: 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. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 09669795
- Volume :
- 46
- Database :
- Academic Search Index
- Journal :
- Intermetallics
- Publication Type :
- Academic Journal
- Accession number :
- 93700209
- Full Text :
- https://doi.org/10.1016/j.intermet.2013.10.023