First-Principles Calculations of the Instabilities in Fe-(Ni,Co, Pt) Alloys |
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Authors: | P Entel H Ebert V Crisan H Akai |
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Institution: | 1. Theoretical Low-Temperature Physics , Gerhard Mercator University , Duisburg , 47048 , Germany;2. Institute of Physical Chemistry , Ludwig-Maximilians University , München , 81377 , Germany;3. Department of Physics , Osaka University , Osaka , 560-0043 , Japan |
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Abstract: | First-principles calculations using the Korringa-Kohn-Rostocker method and the Coherent-Potential Approximation for Fe-Ni, Fe-Ni-Co and Fe-Pt alloys show that several features are responsible for the Invar anomalies. Atomic short range ordering in the alloys is responsible for the appearance of antiferromagnetic and non-colinear magnetic moments. The antiferromagnetic contributions are responsible for two effects, the negative anharmonicity due to the tendency of the alloys to have a smaller lattice constant, as well as the tendency to have a larger lattice constant because of additional density of states of antibonding majority-spin orbitals at the Fermi level, which simultaneously stabilizes the antiferromagnetic moments. |
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Keywords: | Invar Korringa-Kohn-Rostocker Method Coherent-Potential Approximation Atomic Short-range Order |
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