AB INITIO STUDY OF STRUCTURE AND MAGNETISM OF FeCo AT HIGH STRAINS
| Authors | |
|---|---|
| Year of publication | 2005 |
| Type | Article in Proceedings |
| Conference | Víceúrovňový design pokrokových materiálů 05 - sborník doktorské konference |
| MU Faculty or unit | |
| Citation | |
| Field | Solid matter physics and magnetism |
| Keywords | electronic structure; magnetism; intermetallic alloys |
| Description | Total energies and magnetic moments of FeCo along the tetragonal deformation path are calculated using first-principles electronic structure methods. Total energies are displayed in a contour plot as a function of tetragonal distortion and volume; borderline between the ferromagnetic and nonmagnetic states is shown. The calculated energies may be used to predict the lattice parameters of FeCo thin films on various (001) substrates; here we study the FeCo film on the MgO(001) substrate. The calculated results are compared with available experimental data. The loss of magnetism of FeCo at low atomic volumes and large shape deformations is observed. |
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