Microscopic investigation of low dimensional magnet Sc2Cu2O5: combined experimental and ab initio approach.

ABSTRACT

Sc2Cu2O5 is a non centro-symmetric oxide comprising of zig-zag chains made up of Cu2+ ions in a distorted square planer coordination. We present here a combined experimental and theoretical investigation on this compound, which is based on magnetization, electron spin resonance (ESR), heat capacity as well as density functional theory (DFT) based calculations. Short range magnetic correlation prior to the long range order at [Formula see text] K is evidenced by a broad hump like feature ([Formula see text]43 K) found in the magnetic contribution of the heat capacity as well as by deviations from a regular Curie-Weiss behavior observed in the bulk magnetization and the Cu2+ ESR intensity. The DFT results indicate the existence of ferro-orbital ordering at the Cu-sites, which gives rise to chain like arrangements of Cu ions along the crystallographic b axis. It also signifies complex nature of the spin structure with nonuniform magnetic interactions along the zig-zag chains. The ground state energy is found to be minimum for ferromagnetically coupled spin-dimers along the chains, whereas the adjacent chains are themselves antiferromagnetically coupled. The experimentally observed short range magnetic correlations possibly arise due to this chain like structure.