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Density Functional Theory for Magnetism and Magnetic Anisotropy

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Handbook of Materials Modeling

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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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Authors and Affiliations

  1. Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Jülich, Germany

    Gustav Bihlmayer

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  1. Gustav Bihlmayer
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Correspondence to Gustav Bihlmayer .

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Editors and Affiliations

  1. Institute of Physics, Swiss Federal Institute of Technology – Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science and Engineering, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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Bihlmayer, G. (2020). Density Functional Theory for Magnetism and Magnetic Anisotropy. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_73

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