文档介绍：First Principles Theory of o–Crystalline
Anisotropy
O. Eriksson1 and J. Wills2
1 Department of Physics, Uppsala University, Box 530, S-75112 Uppsala, Sweden
2 Los Alamos National Laboratory, Los Alamos, NM87545, USA
Abstract. A review of a state of the art, theoretical methodfor calculating the ma-
gneto crystalline anisotropy (MAE) is given. The fundamentals of first principles, total
energy calculations, . density functional theory, are described. In addition one of
the mon 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 poin-
tedout that the orbital ism andthe MAE often are intimately
MAE is also arguedto be connectedto other detailsof the electronic structure, such
as the values of the density of states (DOS) at the Fermi level, the partitioning of
the DOS into crystal ponents andthe hybridizationwith orbitals of possible
ligandatoms.
1 Introduction
Today we are witnessing how modern electronic structure theory has e a
very useful theoretical tool in explaining plementing experiments. Often
accurate calculations can reproduce observed ic properties such as the oc-
currence of ferro-, ferri-, antiferro- and ism. Also, the direction and
magnitude of the ic moments of bulk, surface and inter-phase systems
are normally described well, as is the preferred easy axis of the ization
direction, something which is called the o–crystalline anisotropy-MAE.
In addition it has e possible to reproduce the finding that ic mo-
ments do not always point in the same direction, as is the case in non–collinear
s and systems with spin spirals [1]. Parallel to this development, theories
of micro–ism [2] have advanced attempting to describe processes such as
ization reversal and nucleation when the direction of an external field
is ch