非調和熱振動の新しい解析法に関する研究 A New Analysis Technique of Anharmonic Thermal Vibration by Using Nuclear Density Distribution of the Maximum Entropy Method
The Maximum Entropy Method (MEM) can provide a high-resolution nuclear density distribution purely from experimental neutron diffraction data. The distribution expresses thermal smearing, which is caused by all kinds of thermal-vibration modes both harmonic and anharmonic. If the effective one-particle potential (OPP) is assumed to describe thermal smearing of nuclei, the potential parameters can be determined by least squares refinement of the nuclear density distribution. It is found that this technique gives sufficiently small correlation between potential parameters than the conventional structure analysis technique and the potential parameters can be precisely determined even in a powder diffraction case.
日本結晶学会誌 40(4), 244-253, 1998-08-28
The Crystallographic Society of Japan