Publications in Scientific Journals:

D. Stoeffler, C. Etz:
"Ab initio electronic structure and magnetism in Sr2XMoO6 (X = Fe or Co) double perovskite systems: a GGA and GGA + U comparative study";
Journal of Physics: Condensed Matter, 18 (2006), 11291 - 11300.

English abstract:
Using the full potential linearized augmented plane wave ab initio method,
we investigate bulk magnetic properties of Sr2XMoO6 (X = Fe, Co) double
perovskites by comparing the results obtained with the generalized gradient
approximation (GGA) and GGA+U methods in order to discuss their magnetic
configuration in relation with the experiments. We show that both methods lead
to significantly different results and that a good agreement with experimental
results-antiferromagnetic insulator for X = Co-can be obtained only when
the GGA+U method is used. For X = Fe, we exhibit the role played by oxygen
vacancies in the stabilization of a negative magnetic moment on the Fe antisite
with preserved half-metallicity. We show that such a negative moment can be
obtained only when an oxygen vacancy occurs in the direct neighbourhood of
the Fe antisite with the GGA + U method.

Created from the Publication Database of the Vienna University of Technology.