Electron-density distribution in cubic SrTiO3: a comparative gamma-ray diffraction study.
The electron density and atomic displacements in the perovskite SrTiO(3) have been studied using extensive and accurate gamma-ray diffraction data (lambda = 0.0392 A) at room temperature. The six strongest low-order structure factors have been determined under extinction-free conditions. Gram-Charlier series expansion of the thermal parameters have revealed no evidence for anharmonicity. The population of the 3d subshell on Ti is found to be close to zero, in agreement with the observed magnetic behaviour. The electronic properties at the bond critical points indicate ionic Ti-O and Sr-O interactions of different strengths, which is corroborated by the net charges of the atomic basins [q(Sr) = 1.18 |e|, q(Ti) = 3.10 |e|, q(O) = -1.42 |e|]. A critical comparison is made with earlier experimental results from laboratory X-ray, synchrotron X-ray, electron and neutron diffraction studies. Agreement and discrepancies are identified and resolved.
Hahn-Meitner-Institut, Glienicker Strasse 100, D-14109 Berlin, Germany. jauch@hmi.de
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