Contribution to a book

FZJ-2018-05184

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Density Functional Theory for Magnetism and Magnetic Anisotropy

Bihlmayer, G. (Corresponding author)FZJ* ; Andreoni, W. (Editor) ; Yip, S. (Editor)

2018
Springer International Publishing Cham
ISBN: 978-3-319-42913-7

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Please use a persistent id in citations: doi:10.1007/978-3-319-42913-7_73-1

Abstract: Density functional theory and its application for the simulation of magnetic properties of condensed matter is introduced. This includes vector-spin density functional theory for the evaluation of spin-spin interactions and relativistic extensions to capture effects like the magnetocrystalline anisotropy. The role of the different approximations to the exchange-correlation functional, e.g., the local density approximation, or the generalized gradient approximation, is investigated, showing successes and limitations of the present functionals. Special techniques to determine, e.g., the magnetic ground state or finite temperature properties based on density functional theory are shortly discussed.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)
4. JARA - HPC (JARA-HPC)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)

Appears in the scientific report 2018

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