INTEMA   05428
INSTITUTO DE INVESTIGACIONES EN CIENCIA Y TECNOLOGIA DE MATERIALES
Unidad Ejecutora - UE
artículos
Título:
Crystallographic and magnetic structure of SrCoO_{2.5} brownmillerite: Neutron study coupled with band structure calculations
Autor/es:
ANGEL MUÑOZ; CRISTINA DE LA CALLE; JOSÉ A. ALONSO; PABLO M. BOTTA; VÍCTOR PARDO; DANIEL BALDOMIR; JOSÉ RIVAS
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Referencias:
Año: 2008
ISSN:
0163-1829
Resumen:
A study of the evolution of the crystallographic and magnetic structure of SrCoO2.5 with a brownmillerite-type structure has been carried out from neutron powder diffraction (NPD) measurements at temperatures ranging from 10 to 623 K, across the Néel temperature (TN= 575 K) of this antiferromagnetic oxide. The study has been complemented with dc susceptibility and magnetization measurements. Although the refinement of the crystal structure from NPD data is possible in the orthorhombic Pnma and Ima2 space groups, the support of ab-initio band-structure calculations has allowed us to select, without ambiguity, the Ima2 space group as the ground state for SrCoO2.5 brownmillerite. In Ima2 the crystallographic structure of SrCoO2.5 is described as layers of corner-sharing Co1O6 octahedra alternating along the a-axis with layers of vertex-sharing Co2O4 tetrahedra, conforming chains running along the [0 0 1] direction. The magnetic structure below TN = 575 K is G-type with themagnetic moments directed along the c axis. This magnetic arrangementis stable from T_ N down to 10 K. At T=10 K, the magnetic moment values for Co1 and Co2 atoms are 3.12(13) mB and 2.88(14) m-B, respectively, compatible with a Co2+L state, where L stands for a ligand hole. The magnetic susceptibility curves show, below 200 K, a divergence of ZFC and FC curves, displaying broad maxima which are interpreted as due to the presence of ferromagnetic clusters embedded into an antiferromagnetic matrix. These inhomogeneities are inherent to the synthesis process, by quenching microcrystalline samples of SrCoO3-xcomposition from high temperature, where cubic, ferromagnetic perovskites have been identified by diffraction methods.