Abstract
The charge density of the high Tc superconducting material La2-xSrxCuO4 (x=0.12) was investigated by the single-crystal X-ray diffraction and the results were evaluated by theoretical calculations based on molecular orbital and molecular dynamics theories. The difference Fourier maps revealed not only an aspherical electron density distribution around Cu caused by the less populated antibonding molecular orbital between Cu and basal O atoms, but also a local structural relaxation around Sr different from that around La. These results have been obtained only from the best crystal grown by the late professor H. Kojima, Univ. of Yamanashi using the floating-zone method.
