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USE OF ACCURATE STRUCTURE DATA FROM X-RAY POWDER DIFFRACTION TO SIMULATE THE MAGNETIC PROPERTIES OF RARE EARTHS

The average paramagnetic susceptibilities of the RE 3+ ions in RE oxybromide powders, REOBr (RE = Ce - Nd, Sm, Eu, Tb - Yb), were simulated between 2 and 298 K by calculations based on the modified point charge (PCEM) model. The method used employs the detailed structure data determined from the Rietveld analyses of the X-ray powder patterns which were measured using an ordinary laboratory set-up. The results show that the Curie-Weiss behaviour of the temperature evolution of the paramagnetic susceptibility of most REOBr materials could be simulated with high reliability down to low temperatures. Even the anomalous low temperature behaviour was reproduced rather correctly for some REOBr samples. It is thus possible to obtain coherent structure data reliable enough with an ordinary laboratory X-ray diffraction set-up to be used for calculating the paramagnetic susceptibility of rare earths in solid state compounds.