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Atomistic Spin DynamicsFoundations and Applications$
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Olle Eriksson, Anders Bergman, Lars Bergqvist, and Johan Hellsvik

Print publication date: 2017

Print ISBN-13: 9780198788669

Published to Oxford Scholarship Online: May 2017

DOI: 10.1093/oso/9780198788669.001.0001

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Applications of Density Functional Theory

Applications of Density Functional Theory

(p.33) 3 Applications of Density Functional Theory
Atomistic Spin Dynamics

Olle Eriksson

Anders Bergman

Lars Bergqvist

Johan Hellsvik

Oxford University Press

In this chapter we give examples of how density functional theory describes some of the most basic magnetic properties of a material. This involves spin and orbital moments, Heisenberg exchange parameters and magnetic form factors. Relativistic effects couple spin and orbital space and make magnetic materials anisotropic, which means that the ground state magnetization is oriented parallel or perpendicular to high symmetry directions of the crystalline structure. We also illustrate how well density functional theory describes cohesive properties and how magnetism influence these properties. These examples serve to give a general picture of how well density functional theory, as described in the previous chapters, can reproduce relevant features of magnetic materials, as well as to illustrate that the onset of spin-polarization can have drastic influence on all properties of a material.

Keywords:   cohesive property, structural property, spin magnetic moment, orbital magnetic moment, magnetic anisotropy energy, Heisenberg exchange parameter, non-collinear magnet

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