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Title: Fully relativistic Green's functions method
Author: Vishina, Alena
ISNI:       0000 0004 8500 4122
Awarding Body: King's College London
Current Institution: King's College London (University of London)
Date of Award: 2019
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Relativistic effects, such as spin-orbit coupling, are important in heavier elements and trigger some interesting phenomena such as magnetic anisotropy, orbital magnetization, etc. For a careful treatment of these effects, we need to solve the Dirac equation. However, it is not a trivial problem and requires the use of some special techniques due to the complicated nature of the equation. We describe the implementation of this task and its effect on the results of electronic structure calculations, including magnetic susceptibilities and exchange interactions, computed relativistically. The coherent potential approximation (CPA) is a convenient tool for treating alloys. It is applied here to (Ni1-xFex)1-yZy (Z=Cu, Cr, Mn, and Rh) alloys to calculate their magnetization, Curie temperatures, and other properties. Interest in these materials is due to the growing need for weak magnets with low-saturation magnetization and reduced Curie temperatures for some applications in microelectronics.
Supervisor: Van Schilfgaarde, Mark ; Weber, Cedric Raphael Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available