Abstract
We have studied the stability, the electronic, and the magnetic properties of Co2MnSi(001) thin films for 15 different terminations using density functional theory calculations. The phase diagram obtained by ab initio atomistic thermodynamics shows that in practice the MnSi, pure Mn, or pure Si terminated surfaces can be stabilized under suitable conditions. Analyzing the surface band structure, we find that the pure Mn termination, due to its strong surface-subsurface coupling, preserves the half-metallicity of the system, while surface states appear for the other terminations.
Highlights
Heusler alloys are promising materials to be applied as spin injectors in the rapidly developing field of spin electronics because they belong to the materials class of magnetic half-metals
The phase diagram obtained by ab initio atomistic thermodynamics shows that in practice the MnSi, pure Mn, or pure Si terminated surfaces can be stabilized under suitable conditions
As first evidenced by firstprinciples calculations [1], these systems are characterized by a metallic density of electronic states at the Fermi level (F) for one spin channel, while the states for the other spin channel display a gap at F, leading to 100% spin-polarized metallic conductivity
Summary
Heusler alloys are promising materials to be applied as spin injectors in the rapidly developing field of spin electronics (spintronics) because they belong to the materials class of magnetic half-metals. We have studied the stability, the electronic, and the magnetic properties of Co2MnSi 001 thin films for 15 different terminations using density functional theory calculations. In this Letter, we present density functional theory (DFT) calculations demonstrating that it is possible to retain the half-metallicity of Co2MnSi by appropriate termination at the (001) surface.
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