3 research outputs found
Realistic Modeling of Complex Oxide Materials
Since electronic and magnetic properties of many transition-metal oxides can
be efficiently controlled by external factors such as the temperature,
pressure, electric or magnetic field, they are regarded as promising materials
for various applications. From the viewpoint of electronic structure, these
phenomena are frequently related to the behavior of a small group of states
close to the Fermi level. The basic idea of this project is to construct a
low-energy model for the states near the Fermi level on the basis of
first-principles density functional theory, and to study this model by modern
many-body techniques. After a brief review of the method, the abilities of this
approach will be illustrated on a number of examples, including multiferroic
manganites and spin-orbital-lattice coupled phenomena in RVO3 (R being the
three-valent element).Comment: 3 pages, 6 figures, Conference on Computational Physics 200
Magnetic structure of noncentrosymmetric perovskites PbVO3 and BiCoO3
It is well known that if a crystal structure has no inversion symmetry, it
may allow for Dzyaloshinskii-Moriya magnetic interactions, operating between
different crystallographic unit cells, which in turn should lead to the
formation of long-periodic spin-spiral structures. Such a behavior is
anticipated for two simple perovskites PbVO3 and BiCoO3, crystallizing in the
noncentrosymmetric tetragonal P4mm structure. Nevertheless, we argue that in
reality PbVO3 and BiCoO3 should behave very differently. Due to the fundamental
Kramers degeneracy for the odd-electron systems, PbVO3 has no single-ion
anisotropy. Therefore, the ground state of PbVO3 will be indeed the spin spiral
with the period of about one hundred unit cells. However, the even-electron
BiCoO3 has a large single-ion anisotropy, which locks this system in the
collinear easy-axis C-type antiferromagnetic ground state. Our theoretical
analysis is based on the low-energy model, derived from the first-principles
electronic structure calculations.Comment: 16 pages, 7 figures, 3 table