AB INITIO STUDY OF STRUCTURE AND MAGNETISM OF FeCo AT HIGH STRAINS

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Authors

ČÁK Miroslav LEGUT Dominik ŠOB Mojmír

Year of publication 2005
Type Article in Proceedings
Conference Víceúrovňový design pokrokových materiálů 05 - sborník doktorské konference
MU Faculty or unit

Faculty of Science

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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