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Updated: Jul 30, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: a density functional theory study
S Javad Hashemifar1, Peter Kratzer, Matthias Scheffler
1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
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.
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