First Principles Theory of Magneto—Crystalline Anisotropy

  • O. Eriksson
  • J. Wills
Conference paper
Part of the Lecture Notes in Physics book series (LNP, volume 535)


A review of a state of the art, theoretical method for calculating the magneto crystalline anisotropy (MAE) is given. The fundamentals of first principles, total energy calculations, i.e. density functional theory, are described. In addition one of the most common methods for solving the Kohn-Sham equation, the linear muffin-tin orbital method, is described briefly. Technical aspects and difficulties for performing theoretical studies of the MAE are discussed and several examples are given. It is pointed out that the orbital magnetism and the MAE often are intimately connected. The MAE is also argued to be connected to other details of the electronic structure, such as the values of the density of states (DOS) at the Fermi level, the partitioning of the DOS into crystal field components and the hybridization with orbitals of possible ligandatoms.


Ground State Energy Local Density Approximation Orbit Interaction Spin Moment Orbital Moment 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer-Verlag Berlin Heidelberg 1999

Authors and Affiliations

  • O. Eriksson
    • 1
  • J. Wills
    • 2
  1. 1.Department of PhysicsUppsala UniversityUppsalaSweden
  2. 2.Los Alamos National LaboratoryLos AlamosUSA

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