We have studied the stability, the electronic, and the magnetic properties of ${\mathrm{C}\mathrm{o}}_2\mathrm{M}\mathrm{n}\mathrm{S}\mathrm{i}(001)$ 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.

• Received 19 August 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.096402

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